Search results for: metal concentrations
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4760

Search results for: metal concentrations

3530 The Determination of Aflatoxins in Paddy and Milled Fractions of Rice in Guyana: Preliminary Results

Authors: Donna M. Morrison, Lambert Chester, Coretta A. N. Samuels, David R. Ledoux

Abstract:

A survey was conducted in the five rice-growing regions in Guyana to determine the presence of aflatoxins in multiple fractions of rice in June/October 2015 growing season. The fractions were paddy, steamed paddy, cargo rice, white rice and parboiled rice. Samples were analyzed by High Performance Liquid Chromatography. A subset of the samples was further analyzed by enzyme-linked immunosorbent assay (ELISA) for concurrence. All analyses were conducted at the University of Missouri, USA. Of the 186 samples tested, 16 had aflatoxin concentrations greater than 20 ppb the recommended limit for aflatoxins in food according to the United States Food and Drug Administration. An additional three samples had aflatoxin B1 concentrations greater than the European Union Commission maximum levels for aflatoxin B1 in rice at 5 µg/kg and total aflatoxins (B1, B2, G1 and G2) at 10 µg/kg. The survey indicates that there is no widespread aflatoxin problem in rice in Guyana. The incidence of aflatoxins appears to be localized.

Keywords: aflatoxin, enzyme-linked immunosorbent assay (ELISA), high-performance liquid chromatography (HPLC), rice fractions

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3529 Cat Stool as an Additive Aggregate to Garden Bricks

Authors: Mary Joy B. Amoguis, Alonah Jane D. Labtic, Hyna Wary Namoca, Aira Jane V. Original

Abstract:

Animal waste has been rapidly increasing due to the growing animal population and the lack of innovative waste management practices. In a country like the Philippines, animal waste is rampant. This study aims to minimize animal waste by producing garden bricks using cat stool as an additive. The research study analyzes different levels of concentration to determine the most efficient combination in terms of compressive strength and durability of cat stool as an additive to garden bricks. The researcher's first collects the cat stool and incinerates the different concentrations. The first concentration is 25% cat stool and 75% cement mixture. The second concentration is 50% cat stool and 50% cement mixture. And the third concentration is 75% cat stool and 25% cement mixture. The researchers analyze the statistical data using one-way ANOVA, and the statistical analysis revealed a significant difference compared to the controlled variable. The research findings show an inversely proportional relationship: the higher the concentration of cat stool additive, the lower the compressive strength of the bricks, and the lower the concentration of cat stool additive, the higher the compressive strength of the bricks.

Keywords: cat stool, garden bricks, cement, concentrations, animal wastes, compressive strength, durability, one-way ANOVA, additive, incineration, aggregates, stray cats

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3528 Storage of Maize Grains Using Powder and Oils of Commonly Used Medicinal Plants (Aframomum melegueta, Garcinia kola and Piper guineense)

Authors: T. O. Adejumo, O. S. Akinyemi

Abstract:

Powders and oils of Aframomum melegueta, Garcinia kola and Piper guineense were tested as preservatives for the storage of maize grains for four weeks. The concentrations of the powders were 32.5gkg-1, 65.0gkg-1 and 97.5gkg-1 maize, while those of oils were 0.85mlkg-1, 0.50mlkg-1 and 0.75mlkg-1 maize respectively. Powders of the three botanicals at 97.5gkg-1 maize possessed insecticidal effect on Sitophilus zeamais and also inhibitory activities on Aspergillus flavus, A. fumigatus, A. niger and Fusarium verticillioides, while little effect was observed for other concentrations. Oils of the three botanicals at 0.50mlkg-1 and 0.75mlkg-1 maize showed an insecticidal effect on S. zeamais and also inhibitory activities on A. flavus, A. fumigatus, A. niger, F. verticillioides, Penicillium and Rhizopus species. Oils showed more potential as a protectant against fungal and insect pest in storage maize grains than powders. Powders and oils of A. melegueta, G. kola and P. guineense could be successfully used as biopesticides.

Keywords: aframomum melegueta, garcinia kola, maize, powder, oils, piper guineense

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3527 Design for Metal Additive Manufacturing: An Investigation of Key Design Application on Electron Beam Melting

Authors: Wadea Ameen, Abdulrahman Al-Ahmari, Osama Abdulhameed

Abstract:

Electron beam melting (EBM) is one of the modern additive manufacturing (AM) technologies. In EBM, the electron beam melts metal powder into a fully solid part layer by layer. Since EBM is a new technology, most designers are unaware of the capabilities and the limitations of EBM technology. Also, many engineers are facing many challenges to utilize the technology because of a lack of design rules for the technology. The aim of this study is to identify the capabilities and the limitations of EBM technology in fabrication of small features and overhang structures and develop a design rules that need to be considered by designers and engineers. In order to achieve this objective, a series of experiments are conducted. Several features having varying sizes were designed, fabricated, and evaluated to determine their manufacturability limits. In general, the results showed the capabilities and limitations of the EBM technology in fabrication of the small size features and the overhang structures. In the end, the results of these investigation experiments are used to develop design rules. Also, the results showed the importance of developing design rules for AM technologies in increasing the utilization of these technologies.

Keywords: additive manufacturing, design for additive manufacturing, electron beam melting, self-supporting overhang

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3526 Influence of Ammonia Emissions on Aerosol Formation in Northern and Central Europe

Authors: A. Aulinger, A. M. Backes, J. Bieser, V. Matthias, M. Quante

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High concentrations of particles pose a threat to human health. Thus, legal maximum concentrations of PM10 and PM2.5 in ambient air have been steadily decreased over the years. In central Europe, the inorganic species ammonium sulphate and ammonium nitrate make up a large fraction of fine particles. Many studies investigate the influence of emission reductions of sulfur- and nitrogen oxides on aerosol concentration. Here, we focus on the influence of ammonia (NH3) emissions. While emissions of sulphate and nitrogen oxides are quite well known, ammonia emissions are subject to high uncertainty. This is due to the uncertainty of location, amount, time of fertilizer application in agriculture, and the storage and treatment of manure from animal husbandry. For this study, we implemented a crop growth model into the SMOKE emission model. Depending on temperature, local legislation, and crop type individual temporal profiles for fertilizer and manure application are calculated for each model grid cell. Additionally, the diffusion from soils and plants and the direct release from open and closed barns are determined. The emission data was used as input for the Community Multiscale Air Quality (CMAQ) model. Comparisons to observations from the EMEP measurement network indicate that the new ammonia emission module leads to a better agreement of model and observation (for both ammonia and ammonium). Finally, the ammonia emission model was used to create emission scenarios. This includes emissions based on future European legislation, as well as a dynamic evaluation of the influence of different agricultural sectors on particle formation. It was found that a reduction of ammonia emissions by 50% lead to a 24% reduction of total PM2.5 concentrations during winter time in the model domain. The observed reduction was mainly driven by reduced formation of ammonium nitrate. Moreover, emission reductions during winter had a larger impact than during the rest of the year.

Keywords: ammonia, ammonia abatement strategies, ctm, seasonal impact, secondary aerosol formation

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3525 Electrochemical Treatment and Chemical Analyses of Tannery Wastewater Using Sacrificial Aluminum Electrode, Ethiopia

Authors: Dessie Tibebe, Muluken Asmare, Marye Mulugeta, Yezbie Kassa, Zerubabel Moges, Dereje Yenealem, Tarekegn Fentie, Agmas Amare

Abstract:

The performance of electrocoagulation (EC) using Aluminium electrodes for the treatment of effluent-containing chromium metal using a fixed bed electrochemical batch reactor was studied. In the present work, the efficiency evaluation of EC in removing physicochemical and heavy metals from real industrial tannery wastewater in the Amhara region, collected from Bahirdar, Debre Brihan, and Haik, was investigated. The treated and untreated samples were determined by AAS and ICP OES spectrophotometers. The results indicated that selected heavy metals were removed in all experiments with high removal percentages. The optimal results were obtained regarding both cost and electrocoagulation efficiency with initial pH = 3, initial concentration = 40 mg/L, electrolysis time = 30 min, current density = 40 mA/cm2, and temperature = 25oC favored metal removal. The maximum removal percentages of selected metals obtained were 84.42% for Haik, 92.64% for Bahir Dar and 94.90% for Debre Brihan. The sacrificial electrode and sludge were characterized by FT-IR, SEM and XRD. After treatment, some metals like chromium will be used again as a tanning agent in leather processing to promote a circular economy.

Keywords: electrochemical, treatment, aluminum, tannery effluent

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3524 Early Stage Hydration of Wollastonite: Kinetic Aspects of the Metal-Proton Exchange Reaction

Authors: Nicolas Giraudo, Peter Thissen

Abstract:

In this paper we bring up new aspects of the metal proton exchange reaction (MPER, also called early stage hydration): (1) its dependence of the number of protons consumed by the preferential exchanged cations on the pH value applied at the water/wollastonite interface and (2) strong anisotropic characteristics detected in atomic force microscopy (AFM) and low energy ion scattering spectroscopy measurements (LEIS). First we apply density functional theory (DFT) calculations to compare the kinetics of the reaction on different wollastonite surfaces, and combine it with ab initio thermodynamics to set up a model describing (1) the release of Ca in exchange with H coming from the water/wollastonite interface, (2) the dependence of the MPER on the chemical potential of protons. In the second part of the paper we carried out in-situ AFM and inductive coupled plasma atomic emission spectroscopy (ICP-OES) measurements in order to evaluate the predicted values. While a good agreement is found in the basic and neutral regime (pH values from 14-4), an increasing mismatch appears in the acidic regime (pH value lower 4). This is finally explained by non-equilibrium etching, dominating over the MPER in the very acidic regime.

Keywords: anisotropy, calcium silicate, cement, density functional theory, hydration

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3523 Characterization of Triterpenoids Antimicrobial Potential in Ethyl Acetate Extracts from Aerial Parts of Deinbollia Pinnata

Authors: Rufai Yakubu And Suleiman Kabiru

Abstract:

Triterpenoids are a diverse class of secondary metabolites with potential antimicrobial properties. In this study, the crude extracts from ethyl acetate was obtained with ultrasonic extraction method. Using a combined chromatographic separation method to isolate squalene (1) stigmasterol (2), stigmasta-5,22-diene-3-ol acetate (3), γ-sitosterol (4), lupeol (5), taraxasterol (6), and betulinic acid (7) from ethyl acetate extracts. Ethyl acetate crude extracts and isolated compounds were both screened for antimicrobial activity and minimum inhibitory concentration (MIC). For ethyl acetate crude extracts with concentrations of (1.5, 0.75, 0.35, & 0.168 mg/mL) indicated marginal antibacterial activity with a range of 17, 20 and 14 mm zone of inhibition for Staphylococcus aureus, Escherichia coli and Candida albicans and lower minimum inhibitory concentrations ranges from 18.75 µg/ml to 150 µg/mL. Butulinic acid showed the highest activity against E. coli and C. albicans at 15 mm and 15 mm followed by Lupeol against S. aureus, E. coli and C. albicans at 13, 12, 12 mm. Moreso, no antimicrobial activity for both S. aureus and C. albicans with squalene except for E. coli which showed activity at 11 mm with 300 µg/mL (MIC). Thus, abundant triterpenoids in Deinbollia pinnata will be another centered area for antimicrobial drug discovery.

Keywords: triterpenoid, antimicrobial potentials, deinbollia pinnata, aerial parts

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3522 Lean Production to Increase Reproducibility and Work Safety in the Laser Beam Melting Process Chain

Authors: C. Bay, A. Mahr, H. Groneberg, F. Döpper

Abstract:

Additive Manufacturing processes are becoming increasingly established in the industry for the economic production of complex prototypes and functional components. Laser beam melting (LBM), the most frequently used Additive Manufacturing technology for metal parts, has been gaining in industrial importance for several years. The LBM process chain – from material storage to machine set-up and component post-processing – requires many manual operations. These steps often depend on the manufactured component and are therefore not standardized. These operations are often not performed in a standardized manner, but depend on the experience of the machine operator, e.g., levelling of the build plate and adjusting the first powder layer in the LBM machine. This lack of standardization limits the reproducibility of the component quality. When processing metal powders with inhalable and alveolar particle fractions, the machine operator is at high risk due to the high reactivity and the toxic (e.g., carcinogenic) effect of the various metal powders. Faulty execution of the operation or unintentional omission of safety-relevant steps can impair the health of the machine operator. In this paper, all the steps of the LBM process chain are first analysed in terms of their influence on the two aforementioned challenges: reproducibility and work safety. Standardization to avoid errors increases the reproducibility of component quality as well as the adherence to and correct execution of safety-relevant operations. The corresponding lean method 5S will therefore be applied, in order to develop approaches in the form of recommended actions that standardize the work processes. These approaches will then be evaluated in terms of ease of implementation and their potential for improving reproducibility and work safety. The analysis and evaluation showed that sorting tools and spare parts as well as standardizing the workflow are likely to increase reproducibility. Organizing the operational steps and production environment decreases the hazards of material handling and consequently improves work safety.

Keywords: additive manufacturing, lean production, reproducibility, work safety

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3521 Dendroremediation of a Defunct Lead Acid Battery Recycling Site

Authors: Alejandro Ruiz-Olivares, M. del Carmen González-Chávez, Rogelio Carrillo-González, Martha Reyes-Ramos, Javier Suárez Espinosa

Abstract:

Use of automobiles has increased and proportionally, the demand for batteries to impulse them. When the device is aged, all the battery materials are reused through lead acid battery recycling (LABR). Importation of used lead acid batteries in Mexico has increased in the last years since many recycling factories have been settled in the country. Inadequate disposal of lead-acid battery recycling (LABR) wastes left soil severely polluted with Pb, Cu, and salts (Na+, SO2− 4, PO3− 4). Soil organic amendments may contribute with essential nutrients and sequester (scavenger compounds) metals to allow plant establishment. The objective of this research was to revegetate a former lead-acid battery recycling site aided with organic amendments. Seven tree species (Acacia farnesiana, Casuarina equisetifolia, Cupressus lusitanica, Eucalyptus obliqua, Fraxinus excelsior, Prosopis laevigata and Pinus greggii) and two organic amendments (vermicompost and vermicompost + sawdust mixture) were tested for phytoremediation of a defunct LABR site. Plants were irrigated during the dry season. Monitoring of the soils was carried out during the experiment: Available metals, salts concentrations and their spatial pattern in soil were analyzed. Plant species and amendments were compared through analysis of covariance and longitudinal analysis. High concentrations of extractable (DTPA-TEA-CaCl₂) metals (up to 15,685 mg kg⁻¹ and 478 mg kg⁻¹ for Pb and Cu) and soluble salts (292 mg kg-1 and 23,578 mg kg-1 for PO3− 4and SO2− 4) were found in the soil after three and six months of setting up the experiment. Lead and Cu concentrations were depleted in the rhizosphere after amendments addition. Spatial pattern of PO3− 4, SO2− 4 and DTPA-extractable Pb and Cu changed slightly through time. In spite of extreme soil conditions the plant species planted: A. farnesiana, E. obliqua, C. equisetifolia and F. excelsior had 100% of survival. Available metals and salts differently affected each species. In addition, negative effect on growth due to Pb accumulated in shoots was observed only in C. lusitanica. Many specimens accumulated high concentrations of Pb ( > 1000 mg kg-1) in shoots. C. equisetifolia and C. lusitanica had the best rate of growth. Based on the results, all the evaluated species may be useful for revegetation of Pb-polluted soils. Besides their use in phytoremediation, some ecosystem services can be obtained from the woodland such as encourage wildlife, wood production, and carbon sequestration. Further research should be conducted to analyze these services.

Keywords: heavy metals, inadequate disposal, organic amendments, phytoremediation with trees

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3520 Electrochemical Reduction of Carbon-dioxide Using Metal Nano-particles Supported on Nano-Materials

Authors: Mulatu Kassie Birhanu

Abstract:

Electrochemical reduction of CO₂ is an emerging and current issue for its conversion in to valuable product upon minimization of its atmospheric level for contribution of maintaining within the range of permissible limit. Among plenty of electro-catalysts gold and copper are efficient and effective catalysts, which are synthesized and applicable for this research work. The two metal catalysts were prepared in inert environment with different compositions through co-reduction process from their corresponding precursors and then by adding multi-walled carbon nano-tube as a supporter and enhanced the conductivity. The catalytic performance of CO₂ reduction for each composition was performed and resulted an outstanding catalytic activity with generation of high current density (70 mA/cm² at 0.91V vs. RHE) and relatively small onset potential. The catalytic performance, compositions, morphologies, structure and geometric arrangements were evaluated by electrochemical analysis (LSV, impedance, chronoamperometry & tafel plot), EDS, SEM and XAS respectively. The composite metals showed better selectivity of products and faradaic efficiencies due to the synergetic effects of the combined nano-particles in addition to the impact of grain size in reduction of CO₂. Carbon monoxide, hydrogen, formate and ethanol are the reduction products, which are detected and quantifiable by chromatographic techniques considering their physical state of each product.

Keywords: carbondioxide, faradaic efficiency, electrocatalyst, current density

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3519 Comparison of the Toxicity of Silver and Gold Nanoparticles in Murine Fibroblasts

Authors: Šárka Hradilová, Aleš Panáček, Radek Zbořil

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Nanotechnologies are considered the most promising fields with high added value, brings new possibilities in various sectors from industry to medicine. With the growing of interest in nanomaterials and their applications, increasing nanoparticle production leads to increased exposure of people and environment with ‘human made’ nanoparticles. Nanoparticles (NPs) are clusters of atoms in the size range of 1–100 nm. Metal nanoparticles represent one of the most important and frequently used types of NPs due to their unique physical, chemical and biological properties, which significantly differ from those of bulk material. Biological properties including toxicity of metal nanoparticles are generally determined by their size, size distribution, shape, surface area, surface charge, surface chemistry, stability in the environment and ability to release metal ions. Therefore, the biological behavior of NPs and their possible adverse effect cannot be derived from the bulk form of material because nanoparticles show unique properties and interactions with biological systems just due to their nanodimensions. Silver and gold NPs are intensively studied and used. Both can be used for instance in surface enhanced Raman spectroscopy, a considerable number of applications of silver NPs is associated with antibacterial effects, while gold NPs are associated with cancer treatment and bio imaging. Antibacterial effects of silver ions are known for centuries. Silver ions and silver-based compounds are highly toxic to microorganisms. Toxic properties of silver NPs are intensively studied, but the mechanism of cytoxicity is not fully understood. While silver NPs are considered toxic, gold NPs are referred to as toxic but also innocuous for eukaryotic cells. Therefore, gold NPs are used in various biological applications without a risk of cell damaging, even when we want to suppress the growth of cancer cells. Thus, gold NPs are toxic or harmless. Because most studies comparing particles of various sizes prepared in various ways, and testing is performed on different cell lines, it is very difficult to generalize. The novelty and significance of our research is focused to the complex biological effects of silver and gold NPs prepared by the same method, have the same parameters and the same stabilizer. That is why we can compare the biological effects of pure nanometals themselves based on their chemical nature without the influence of other variable. Aim of our study therefore is to compare the cytotoxic effect of two types of noble metal NPs focusing on the mechanisms that contribute to cytotoxicity. The study was conducted on murine fibroblasts by selected common used tests. Each of these tests monitors the selected area related to toxicity and together provides a comprehensive view on the issue of interactions of nanoparticles and living cells.

Keywords: cytotoxicity, gold nanoparticles, mechanism of cytotoxicity, silver nanoparticles

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3518 Heterodimetallic Ferrocenyl Dithiophosphonate Complexes of Nickel(II), Zinc(II) and Cadmium(II) as High Efficiency Co-Sensitizers in Dye-Sensitized Solar Cells

Authors: Tomilola J. Ajayi, Moses Ollengo, Lukas le Roux, Michael N. Pillay, Richard J. Staples, Shannon M. Biros Werner E. van Zyl

Abstract:

The formation, characterization, and dye-sensitized solar cell application of nickel(II), zinc(II) and cadmium(II) ferrocenyl dithiophosphonate complexes were investigated. The multidentate monoanionic ligand [S₂PFc(OH)]¯ (L1) was synthesized from the reaction between ferrocenyl Lawesson’s reagent, [FcP(=S)μ-S]₂ (FcLR), (Fc = ferrocenyl) and water. Ligand L1 could potentially coordinate to metal centers through the S, S’ and O donor atoms. The reaction between metal salt precursors and L1 produced a Ni(II) complex of the type [Ni{S₂P(Fc)(OH)}₂] (1) (molar ratio 1:2), a tetranickel (II) complex of the type [Ni₂{S₂OP(Fc)}₂]₂ (2) (molar ratio (1:1), as well as a Zn(II) complex [Zn{S₂P(Fc)(OH)}₂]₂ (3), and a Cd(II) complex [Cd{S₂P(Fc)(OH)}₂]₂ (4). Complexes 1-4 were characterized by 1H and 31P NMR and FT-IR, and complexes 1 and 2 were additionally analysed by X-Ray crystallography. After co-sensitization, the DSSCs were characterized using UV-Vis, cyclic voltammetry, electrochemical impedance spectroscopy, and photovoltaic measurements (I-V curves). Overall finding shows that co-sensitization of our compounds with ruthenium dye N719 resulted in a better overall solar conversion efficiency than only pure N719 dye under the same experimental conditions. In conclusion, we report the first examples of dye-sensitized solar cells (DSSCs) co-sensitized with ferrocenyl dithiophosphonate complexes.

Keywords: dithiophosphonate, dye sensitized solar cell, co-sensitization, solar efficiency

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3517 Salt Stress Affects Growth, Nutrition and Anatomy of Stipa lagascae: A Psammophile Grass in Southern Tunisia

Authors: Raoudha Abdellaoui, Faycal Boughalleb, Zohra Chebil

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In arid and semi-arid regions, salinity represents a major constraint towards plants’ growth. Stipa lagascae, a psammophile grass, is a promised species since its economic and ecological interests. Our study aims to explore the effects of different salt concentrations (0; 100; 200; 300 and 400 mM) on physiological, biochemical and anatomic parameters. Salt stress was applied on S. lagascae plants cultivated under controlled conditions. Results show that salinity reduces biomass production especially when plants are subjected to severe stress (>200 mM NaCl). Concerning the nutritional level, the fact of enriching soil with NaCl, leads to an accumulation of Na+ against other nutritional elements (K+, Ca2+). To maintain tissues hydration, S. lagascae established osmotic adaptation by accumulation of proline and soluble sugars. Salt stress affected significantly root and foliar anatomy. Indeed, plants increased their vessels’ diameter and mesophyll surface. S. lagascae plants reduced also the surface of the belluforme cells to defeat dehydration. According to our results, S. lagascae seems to be a tolerant plant at acceptable concentrations that do not exceed 6g/l.

Keywords: anatomical adaptations, mineral nutrition, plant growth, salt stress, stipa lagascae

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3516 Repellent Activity of Nanoemulsion Essential Oil of Eucalyptus Globulus Labill on Ephestia kuehniella (Lepidoptera: Pyralidae)

Authors: Lena Emamjomeh, Sohrab Imani

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Nowadays, the use of encapsulation technology of pesticides causes an increase in the efficiency and controlled release of these substances. Controlled release by nanoencapsulated formulations allows the essential oil to be used more effectively over a given time interval, suitability to the mode of application and minimization of environmental damage. The essential oil from Eucalyptus globulus exhibited an average yield of 1.19% and presented 1,8-cineol (59.08%) as the major component. Nanoemulsion essential oil was carried out by the method of gum - maltodextrin using homogenization and morphology and size were determined by TEM. Several concentrations were prepared, and then third instar larvae of E.kuehniella were introduced into each treatment. Then, repellent activity was determined after 1, 3 and 24 h from commencement. This study reveals that at a concentration of 1.5 ppm, the nanoemulsion of E. globulus essential oil on the flour disc was shown here to possess more repellent activity (85%) than E.kuehniella compared to natural essential oil (5%) before formulation after 24h. The repellent activity varied with application method concentrations and exposure time. The results showed higher repellent rates in nanoemulsion than in essential oil due to controlled-release formulations allowing smaller quantities of essential oil to be used more effectively over a given time interval. Findings led to the conclusion that encapsulated technology of essential oils can enhance their control release and persistence under controlled conditions.

Keywords: nanoemulsion, eucalyptus globulus, ephestia kuehniella, TEM

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3515 The Effects of Sewage Sludge Usage and Manure on Some Heavy Metals Uptake in Savory (Satureja Hortensis L.)

Authors: Abbas Hani

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In recent decades with the development of technology and lack of food sources, sewage sludge in production of human foods is inevitable. Various sources of municipal and industrial sewage sludge that is produced can provide the requirement of plant nutrients. Soils in arid, semi-arid climate of central Iran that most affected by water drainage, iron and zinc deficiencies, using of sewage sludge is helpful. Therefore, the aim of this study is investigation of sewage sludge and manure application on Ni and Zn uptake by Savory. An experiment in a randomized complete block design with three replications was performed. Sewage sludge treatments consisted of four levels, control, 15, 30, 80 tons per hectares, the manure was used in four levels of control, 20, 40 and 80 tons per hectare. Results showed that the wet and dry weights was not affected by sewage sludge using, while, manure has significant effect on them. The effect of sewage sludge on the cadmium and lead concentrations were significant. Interactions of sewage sludge and manure on dry weight values were not significant. Compare mean analysis showed that increasing the amount of sewage sludge had no significant effect on cadmium concentration and it reduced when sewage sludge usage increased. This is probably due to increased plant growth and reduced concentrations of these elements in the plant.

Keywords: savory, lead, cadmium, sewage sludge, manure

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3514 Mechanical and Tribological Performances of (Nb: H-D: a-C) Thin Films for Biomedical Applications

Authors: Sara Khamseh, Kambiz Javanruee, Hamid Khorsand

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Plenty of metallic materials are used for biomedical applications like hip joints and screws. Besides, it is reported that metal platforms such as stainless steel show significant deterioration because of wear and friction. The surface of metal substrates has been coated with a variety of multicomponent coatings to prevail these problems. The carbon-based multicomponent coatings such as metal-added amorphous carbon and diamond coatings are crucially important because of their remarkable tribological performance and chemical stability. In the current study, H-D contained Nb: (a-C) multicomponent coatings (H-D: hexagonal diamond, a-C: amorphous carbon) coated on A 304 steel substrates using an unbalanced magnetron (UBM) sputtering system. The effects of Nb and H-D content and ID/IG ratio on microstructure, mechanical and tribological characteristics of (Nb: H-D: a-C) composite coatings were investigated. The results of Raman spectroscopy represented that a-C phase with a Graphite-like structure (GLC with high value of sp2 carbon bonding) is formed, and its domain size increased with increasing Nb content of the coatings. Moreover, the Nb played a catalyst for the formation of the H-D phase. The nanoindentation hardness value of the coatings ranged between ~17 to ~35 GPa and (Nb: H-D: a-C) composite coatings with more H-D content represented higher hardness and plasticity index. It seems that the existence of extra-hard H-D particles straightly increased hardness. The tribological performance of the coatings was evaluated using the pin-on-disc method under the wet environment of SBF (Simulated Body Fluid). The COF value of the (Nb: H-D: a-C) coatings decreased with an increasing ID/IG ratio. The lower coefficient of friction is a result of the lamelliform array of graphitic domains. Also, the wear rate of the coatings decreased with increasing H-D content of the coatings. Based on the literature, a-C coatings with high hardness and H3/E2 ratio represent lower wear rates and better tribological performance. According to the nanoindentation analysis, hardness and H3/E2 ratio of (Nb: H-D: a-C) multicomponent coatings increased with increasing H-D content, which in turn decreased the wear rate of the coatings. The mechanical and tribological potency of (Nb: H-D: a-C) composite coatings on A 304 steel substrates paved the way for the development of innovative advanced coatings to ameliorate the performance of A 304 steel for biomedical applications.

Keywords: COF, mechanical properties, (Nb: H-D: a-C) coatings, wear rate

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3513 Application of Human Biomonitoring and Physiologically-Based Pharmacokinetic Modelling to Quantify Exposure to Selected Toxic Elements in Soil

Authors: Eric Dede, Marcus Tindall, John W. Cherrie, Steve Hankin, Christopher Collins

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Current exposure models used in contaminated land risk assessment are highly conservative. Use of these models may lead to over-estimation of actual exposures, possibly resulting in negative financial implications due to un-necessary remediation. Thus, we are carrying out a study seeking to improve our understanding of human exposure to selected toxic elements in soil: arsenic (As), cadmium (Cd), chromium (Cr), nickel (Ni), and lead (Pb) resulting from allotment land-use. The study employs biomonitoring and physiologically-based pharmacokinetic (PBPK) modelling to quantify human exposure to these elements. We recruited 37 allotment users (adults > 18 years old) in Scotland, UK, to participate in the study. Concentrations of the elements (and their bioaccessibility) were measured in allotment samples (soil and allotment produce). Amount of produce consumed by the participants and participants’ biological samples (urine and blood) were collected for up to 12 consecutive months. Ethical approval was granted by the University of Reading Research Ethics Committee. PBPK models (coded in MATLAB) were used to estimate the distribution and accumulation of the elements in key body compartments, thus indicating the internal body burden. Simulating low element intake (based on estimated ‘doses’ from produce consumption records), predictive models suggested that detection of these elements in urine and blood was possible within a given period of time following exposure. This information was used in planning biomonitoring, and is currently being used in the interpretation of test results from biological samples. Evaluation of the models is being carried out using biomonitoring data, by comparing model predicted concentrations and measured biomarker concentrations. The PBPK models will be used to generate bioavailability values, which could be incorporated in contaminated land exposure models. Thus, the findings from this study will promote a more sustainable approach to contaminated land management.

Keywords: biomonitoring, exposure, PBPK modelling, toxic elements

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3512 White Light Emission through Downconversion of Terbium and Europium Doped CEF3 Nanophosphors

Authors: Mohit Kalra, Varun S., Mayuri Gandhi

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CeF3 nanophosphors has been extensively investigated in the recent years for lighting and numerous bio-applications. Down conversion emissions in CeF3:Eu3+/Tb3+ phosphors were studied with the aim of obtaining a white light emitting composition, by a simple co-precipitation method. The material was characterized by X-ray Diffraction (XRD), High Resolution Transmission Electron Microscopy (HR-TEM), Fourier Transform Infrared Spectroscopy (FT-IR) and Photoluminescence (PL). Uniformly distributed nanoparticles were obtained with an average particle size 8-10 nm. Different doping concentrations were performed and fluorescence study was carried out to optimize the dopants concentration for maximum luminescence intensity. The steady state and time resolved luminescence studies confirmed efficient energy transfer from the host to activator ions. Different concentrations of Tb 3+, Eu 3+ were doped to achieve a white light emitting phosphor for UV-based Light Emitting Diodes (LEDs). The nanoparticles showed characteristic emission of respective dopants (Eu 3+, Tb3+) when excited at the 4f→5d transition of Ce3+. The chromaticity coordinates for these samples were calculated and the CeF3 doped with Eu 3+ and Tb3+ gave an emission very close to white light. These materials may find its applications in optoelectronics and various bio applications.

Keywords: white light down-conversion, nanophosphors, LEDs, rare earth, cerium fluoride, lanthanides

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3511 Application of Nanoparticles on Surface of Commercial Carbon-Based Adsorbent for Removal of Contaminants from Water

Authors: Ahmad Kayvani Fard, Gordon Mckay, Muataz Hussien

Abstract:

Adsorption/sorption is believed to be one of the optimal processes for the removal of heavy metals from water due to its low operational and capital cost as well as its high removal efficiency. Different materials have been reported in literature as adsorbent for heavy metal removal in waste water such as natural sorbents, organic polymers (synthetic) and mineral materials (inorganic). The selection of adsorbents and development of new functional materials that can achieve good removal of heavy metals from water is an important practice and depends on many factors, such as the availability of the material, cost of material, and material safety and etc. In this study we reported the synthesis of doped Activated carbon and Carbon nanotube (CNT) with different loading of metal oxide nanoparticles such as Fe2O3, Fe3O4, Al2O3, TiO2, SiO2 and Ag nanoparticles and their application in removal of heavy metals, hydrocarbon, and organics from waste water. Commercial AC and CNT with different loadings of mentioned nanoparticle were prepared and effect of pH, adsorbent dosage, sorption kinetic, and concentration effects are studied and optimum condition for removal of heavy metals from water is reported. The prepared composite sorbent is characterized using field emission scanning electron microscopy (FE-SEM), high transmission electron microscopy (HR-TEM), thermogravimetric analysis (TGA), X-ray diffractometer (XRD), the Brunauer, Emmett and Teller (BET) nitrogen adsorption technique, and Zeta potential. The composite materials showed higher removal efficiency and superior adsorption capacity compared to commercially available carbon based adsorbent. The specific surface area of AC increased by 50% reaching up to 2000 m2/g while the CNT specific surface area of CNT increased by more than 8 times reaching value of 890 m2/g. The increased surface area is one of the key parameters along with surface charge of the material determining the removal efficiency and removal efficiency. Moreover, the surface charge density of the impregnated CNT and AC have enhanced significantly where can benefit the adsorption process. The nanoparticles also enhance the catalytic activity of material and reduce the agglomeration and aggregation of material which provides more active site for adsorbing the contaminant from water. Some of the results for treating wastewater includes 100% removal of BTEX, arsenic, strontium, barium, phenolic compounds, and oil from water. The results obtained are promising for the use of AC and CNT loaded with metal oxide nanoparticle in treatment and pretreatment of waste water and produced water before desalination process. Adsorption can be very efficient with low energy consumption and economic feasibility.

Keywords: carbon nanotube, activated carbon, adsorption, heavy metal, water treatment

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3510 Removal of Pb(II) Ions from Wastewater Using Magnetic Chitosan–Ethylene Glycol Diglycidyl Ether Beads as Adsorbent

Authors: Pyar Singh Jassal, Priti Rani, Rajni Johar

Abstract:

The adsorption of Pb(II) ions from wastewater using ethylene glycol diglycidyl ether cross-linked magnetic chitosan beads (EGDE-MCB) was carried out by considering a number of parameters. The removal efficiency of the metal ion by magnetic chitosan beads (MCB) and its cross-linked derivatives depended on viz contact time, dose of the adsorbent, pH, temperature, etc. The concentration of Cd( II) at different time intervals was estimated by differential pulse anodic stripping voltammetry (DPSAV) using 797 voltametric analyzer computrace. The adsorption data could be well interpreted by Langmuir and Freundlich adsorption model. The equilibrium parameter, RL values, support that the adsorption (0Keywords: magnetic chitosan beads, ethylene glycol diglycidyl ether, equilibrium parameters, desorption

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3509 MnO₂-Carbon Nanotubes Catalyst for Enhanced Oxygen Reduction Reaction in Polymer Electrolyte Membrane Fuel Cell

Authors: Abidullah, Basharat Hussain, Jong Seok Kim

Abstract:

Polymer electrolyte membrane fuel cell (PEMFC) is an electrochemical cell, which undergoes an oxygen reduction reaction to produce electrical energy. Platinum (Pt) metal has been used as a catalyst since its inception, but expensiveness is the major obstacle in the commercialization of fuel cells. Herein a non-precious group metal (NPGM) is employed instead of Pt to reduce the cost of PEMFCs. Manganese dioxide impregnated carbon nanotubes (MnO₂-CNTs composite) is a catalyst having excellent electrochemical properties and offers a better alternative to the Platinum-based PEMFC. The catalyst is synthesized by impregnating the transition metal on large surface carbonaceous CNTs by hydrothermal synthesis techniques. To enhance the catalytic activity and increase the volumetric current density, the sample was pyrolyzed at 800ᵒC under a nitrogen atmosphere. During pyrolysis, the nitrogen was doped in the framework of CNTs. Then the material was treated with acid for removing the unreacted metals and adding oxygen functional group to the CNT framework. This process ameliorates the catalytic activity of the manganese-based catalyst. The catalyst has been characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), and the catalyst activity has been examined by rotating disc electrode (RDE) experiment. The catalyst was strong enough to withstand an austere alkaline environment in experimental conditions and had a high electrocatalytic activity for oxygen reduction reaction (ORR). Linear Sweep Voltammetry (LSV) depicts an excellent current density of -4.0 mA/cm² and an overpotential of -0.3V vs. standard calomel electrode (SCE) in 0.1M KOH electrolyte. Rotating disk electrode (RDE) was conducted at 400, 800, 1200, and 1600 rpm. The catalyst exhibited a higher methanol tolerance and long term durability with respect to commercial Pt/C. The results for MnO₂-CNT show that the low-cost catalyst will supplant the expensive Pt/C catalyst in the fuel cell.

Keywords: carbon nanotubes, methanol fuel cell, oxygen reduction reaction, MnO₂-CNTs

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3508 Heavy Metal Contamination and Its Ecological Risks in the Beach Sediments along the Atlantic Ocean

Authors: Armel Zacharie Ekoa Bessa, Annick Kwewouo Janpou

Abstract:

Sediments collected along the beaches of the Atlantic Ocean in Africa were analyzed by geochemical proxies such as the ICP-MS technique to determine their heavy metal contamination and related ecological risks. Several metals were selected and show a decreasing trend: Fe > Mn > Ni > Cu > Co > Zn > Cr > Cd. Several pollution indices have been calculated, including the enrichment factor (EF), whose values are generally higher than 1. 5; the geo-accumulation index (I-geo), with values of some elements (Co, Ni and Cu) in the sediments of the study area being higher than 0, and other metals (Zn, Cr, Fe and Mn) being lower than 0; the contamination factor (CF), where the values of all the selected elements are between 1 and 3; and the pollution load index (PLI), where the values in almost all the study sites are higher than 1. These results show moderate contamination of the investigated sediments with heavy metals. The potential ecological risk assessment (Eri and RI) suggests that this part of the African coast is a low to a slight risk area. Statistical analyses indicate that heavy metals have shown fairly similar trends with anthropogenic and natural sources. This study shows that this coastal area is not highly concentrated in heavy metals and reveals that the Atlantic coast of Africa would be moderately polluted by the metals studied, with a low to moderate ecological risk.

Keywords: heavy metals, pollution, atlantic ocean, sediments

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3507 Cross Reactivity of Risperidone in Fentanyl Point of Care Devices

Authors: Barry D. Kyle, Jessica Boyd, Robin Pickersgill, Nicole Squires, Cynthia Balion

Abstract:

Background-Aim: Fentanyl is a highly-potent synthetic μ-opioid receptor agonist used for exceptional pain management. Its main metabolite, norfentanyl, is typically present in urine at significantly high concentrations (i.e. ~20%) representing an effective targeting molecule for immunoassay detection. Here, we evaluated the NCSTM One Step Fentanyl Test Device© and the BTNX Rapid ResponseTM Single Drug Test Strip© point of care (POC) test strips targeting norfentanyl (20 ng/ml) and fentanyl (100 ng/ml) molecules for potential risperidone interference. Methods: POC tests calibrated against norfentanyl (20 ng/ml) used [immunochromatographic] lateral flow devices to provide qualitative results within five minutes of urine sample contact. Results were recorded as negative if lines appeared in the test and control regions according to manufacturer’s instructions. Positive results were recorded if no line appeared in the test region (i.e., control line only visible). Pooled patient urine (n=20), that screened negative for drugs of abuse (using NCS One Step Multi-Line Screen) and fentanyl (using BTNX Rapid Response Strip) was used for spiking studies. Urine was spiked with risperidone alone and with combinations of fentanyl, norfentanyl and/or risperidone to evaluate cross-reactivity in each test device. Results: A positive screen result was obtained when 8,000 ng/mL of risperidone was spiked into drug free urine using the NCS test device. Positive screen results were also obtained in spiked urine samples containing fentanyl and norfentanyl combinations below the cut-off concentrations when 4000 ng/mL risperidone was present using the NCS testing device. There were no screen positive test results using the BTNX test strip with up to 8,000 ng/mL alone or in combination with concentrations of fentanyl and norfentanyl below the cut-off. Both devices screened positive when either fentanyl or norfentanyl exceeded the cut-off threshold in the absence and presence of risperidone. Conclusion: We report that urine samples containing risperidone may give a false positive result using the NCS One Step Fentanyl Test Device.

Keywords: fentanyl, interferences, point of care test, Risperidone

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3506 An in vitro Evaluation of the Anthelmintic Activities of the Decoction and the Hexane-Soluble Extract and Its Fractions of the Aerial Part of Ruellia tuberosa Linn

Authors: Jeanne Phyre Lagare, Kirstin Rhys Pueblos

Abstract:

This study was conducted to evaluate the possible anthelmintic activities of the decoction and the nonpolar constituents of the aerial part of Ruellia tuberosa Linn. against Eudrilus eugeniae or African Night Crawler earthworms as test organism which are of anatomic and physiological resemblance to the intestinal roundworm parasites of human beings. The in vitro anthelmintic assay of each extract was done by determining the time of paralysis and death of the test organisms at three concentrations (3, 25, 50 mg/mL). The hexane-soluble extract (RTH) showed better results compared to the decoction (RTD) at all concentrations employed. All the fractions of RTH showed significantly higher anthelmintic activities (111.43, 48.19, and 62.3 minutes, respectively) compared to their mother extract (164.56 minutes) at 3-mg/mL concentration. Moreover, RTH5 showed a comparable activity with the positive control mebendazole at 3-mg/mL concentration. Remarkably, fraction RTH4 exhibited the best anthelmintic activity at 3-mg/mL concentration for it showed the strongest anthelmintic activity than the rest of the test solutions tested. The study demonstrated the promising anthelmintic activity of the nonpolar constituent of the ethanolic extract of R. tuberosa Linn.

Keywords: anthelmintic activity, Eudrillus eugenia, mebendazole, Ruellia tuberosa Linn

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3505 Poly(Acrylamide-Co-Itaconic Acid) Nanocomposite Hydrogels and Its Use in the Removal of Lead in Aqueous Solution

Authors: Majid Farsadrouh Rashti, Alireza Mohammadinejad, Amir Shafiee Kisomi

Abstract:

Lead (Pb²⁺), a cation, is a prime constituent of the majority of the industrial effluents such as mining, smelting and coal combustion, Pb-based painting and Pb containing pipes in water supply systems, paper and pulp refineries, printing, paints and pigments, explosive manufacturing, storage batteries, alloy and steel industries. The maximum permissible limit of lead in the water used for drinking and domesticating purpose is 0.01 mg/L as advised by Bureau of Indian Standards, BIS. This becomes the acceptable 'safe' level of lead(II) ions in water beyond which, the water becomes unfit for human use and consumption, and is potential enough to lead health problems and epidemics leading to kidney failure, neuronal disorders, and reproductive infertility. Superabsorbent hydrogels are loosely crosslinked hydrophilic polymers that in contact with aqueous solution can easily water and swell to several times to their initial volume without dissolving in aqueous medium. Superabsorbents are kind of hydrogels capable to swell and absorb a large amount of water in their three-dimensional networks. While the shapes of hydrogels do not change extensively during swelling, because of tremendously swelling capacity of superabsorbent, their shape will broadly change.Because of their superb response to changing environmental conditions including temperature pH, and solvent composition, superabsorbents have been attracting in numerous industrial applications. For instance, water retention property and subsequently. Natural-based superabsorbent hydrogels have attracted much attention in medical pharmaceutical, baby diapers, agriculture, and horticulture because of their non-toxicity, biocompatibility, and biodegradability. Novel superabsorbent hydrogel nanocomposites were prepared by graft copolymerization of acrylamide and itaconic acid in the presence of nanoclay (laponite), using methylene bisacrylamide (MBA) and potassium persulfate, former as a crosslinking agent and the second as an initiator. The superabsorbent hydrogel nanocomposites structure was characterized by FTIR spectroscopy, SEM and TGA Spectroscopy adsorption of metal ions on poly (AAm-co-IA). The equilibrium swelling values of copolymer was determined by gravimetric method. During the adsorption of metal ions on polymer, residual metal ion concentration in the solution and the solution pH were measured. The effects of the clay content of the hydrogel on its metal ions uptake behavior were studied. The NC hydrogels may be considered as a good candidate for environmental applications to retain more water and to remove heavy metals.

Keywords: adsorption, hydrogel, nanocomposite, super adsorbent

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3504 Effect of Punch Diameter on Optimal Loading Profiles in Hydromechanical Deep Drawing Process

Authors: Mehmet Halkaci, Ekrem Öztürk, Mevlüt Türköz, H. Selçuk Halkacı

Abstract:

Hydromechanical deep drawing (HMD) process is an advanced manufacturing process used to form deep parts with only one forming step. In this process, sheet metal blank can be drawn deeper by means of fluid pressure acting on sheet surface in the opposite direction of punch movement. High limiting drawing ratio, good surface quality, less springback characteristic and high dimensional accuracy are some of the advantages of this process. The performance of the HMD process is affected by various process parameters such as fluid pressure, blank holder force, punch-die radius, pre-bulging pressure and height, punch diameter, friction between sheet-die and sheet-punch. The fluid pressure and bank older force are the main loading parameters and affect the formability of HMD process significantly. The punch diameter also influences the limiting drawing ratio (the ratio of initial sheet diameter to punch diameter) of the sheet metal blank. In this research, optimal loading (fluid pressure and blank holder force) profiles were determined for AA 5754-O sheet material through fuzzy control algorithm developed in previous study using LS-DYNA finite element analysis (FEA) software. In the preceding study, the fuzzy control algorithm was developed utilizing geometrical criteria such as thinning and wrinkling. In order to obtain the final desired part with the developed algorithm in terms of the punch diameter requested, the effect of punch diameter, which is the one of the process parameters, on loading profiles was investigated separately using blank thickness of 1 mm. Thus, the practicality of the previously developed fuzzy control algorithm with different punch diameters was clarified. Also, thickness distributions of the sheet metal blank along a curvilinear distance were compared for the FEA in which different punch diameters were used. Consequently, it was found that the use of different punch diameters did not affect the optimal loading profiles too much.

Keywords: Finite Element Analysis (FEA), fuzzy control, hydromechanical deep drawing, optimal loading profiles, punch diameter

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3503 Biogeochemical Study of Polycuclic Aromatic Hydrocarbons and Its Physiological Response in Mudskippre (B. dussumieri) along the North western Coasts of the Persian Gulf

Authors: Ali Mashinchian Moradi, Mahmood Sinaei

Abstract:

Study on the biomarkers to assess health status of marine ecosystems has an important value in biomonitoring of marine environment. Accordingly, accumulation of polycyclic aromatic hydrocarbons in sediment, water and tissues (liver and gill) of mudskipper (Boleophthalmus dussmieri) and some physiological responses like lysosomal membrane change in haemocytes and the Glutathione-S Transferase (GST) activity in the liver were measured in mudskippers. Samples were collected from five sites along the noth western cost of the Persian Gulf. PAHs concentration was measured by HPLC method. The activity of GST enzyme was analysed by spectrophotometric method. Total PAH concentration in coastal seawater, sediments, liver and gill tissues ranged between 0.80-18.34 ug/L, 113.550-3384.34 ng/g dw, 3.99-46.64 ng/g dw and 3.11-17.This study showed that PAH concentrations in this region are not higher than available standards. The findings revile that lysosomal membrane destabilization and liver GST activities are highly sensitive to PAHs in mudskipper, B. dussumieri. Sediment PAH concentrations were strongly correlated with biomarkers, indicating PAHs were biologically available to fish. Thus, mudskipper perceived to be good sentinel organism for PAH pollution biomonitoring.

Keywords: PAHs, biomarker, mudskipper, Persian Gulf

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3502 Grains of Winter Wheat Spelt (Triticum spelta L.) for Save Food Production

Authors: D. Jablonskytė-Raščė, A. Mankevičienė, S. Supronienė, I. Kerienė, S. Maikštėnienė, S. Bliznikas, R. Česnulevičienė

Abstract:

Organic farming does not allow the use of conventional mineral fertilizers and crop protection products. As a result, in our experiments we chose to grow different species of cereals and to see how cereal species affects mycotoxin accumulation. From the phytopathological and entomological viewpoint, the glumes of spelt grain perform a positive role since they protect grain from the infection of pathogenic microorganisms. On the background of the above-mentioned infection, there were more Fusarium–affected grains of spelt than of common wheat. It can be assumed that spelt is more susceptible to the Fusarium fungi infection than common wheat. This study describes the occurrence of DON, ZEA and T2/HT2 toxin in a survey of spelt and common wheat and their bran as well as flour. The analysis was conducted using the enzyme-linked immunosorbent assay (ELISA) method. The concentrations of DON, ZEA, and T2/HT2 in Triticum spelta and Triticum aestivum are influenced by species, cereal type and year interaction. The highest concentration of mycotoxin was found in spelt grain with glumes. The obtained results indicate the significantly higher concentrations of Fusarium toxins in glumes than in dehulled grain which implicate the possible protective effect of spelt wheat glumes. The lowest DON, ZEA, and T2/HT2 concentration was determined in spelt grain without glumes.

Keywords: Fusarium mycotoxins, organic farming, spelt

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3501 C₅₉Pd: A Heterogeneous Catalytic Material for Heck Coupling Reaction

Authors: Manjusha C. Padole, Parag A. Deshpande

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Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

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