Search results for: bioactive compounds

Authors: Lolita Tomsone, Zanda Kruma, Ruta Galoburda

Abstract:

Horseradish (Armoracia rusticana) is a perennial herb belonging to the Brassicaceae family and contains biologically active substances. The aim of the current research was to determine best method for extraction of phenolic compounds from horseradish roots showing high antiradical activity. Three genotypes (No. 105; No. 106 and variety ‘Turku’) of horseradish roots were extracted with eight different solvents: n-hexane, ethyl acetate, diethyl ether, 2-propanol, acetone, ethanol (95%), ethanol / water / acetic acid (80/20/1 v/v/v) and ethanol / water (80/20 by volume) using two extraction methods (conventional and Soxhlet). As the best solvents ethanol and ethanol / water solutions can be chosen. Although in Soxhlet extracts TPC was higher, scavenging activity of DPPH˙ radicals did not increase. It can be concluded that using Soxhlet extraction method more compounds that are not effective antioxidants.

Keywords: DPPH˙, extraction, solvent, Soxhlet, TPC

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Authors: Susana M. A. Soutinho, Raquel P. F. Guiné, António M. Jordão, Fernando J. Gonçalves

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The agricultural organic farming is different from conventional farming in a way that is aimed at providing a balanced and constructive action in agricultural systems. With the increase in intensive agriculture, undesirable changes were being observed in ecosystems with irreparable damage being caused to the natural equilibrium. This is the reason for the increasing interest in organic farming as an environment friendly agricultural production method. In the present work three red fruits produced in organic farming were analyzed, namely raspberry, gooseberry and blueberry. The samples were harvested in a local farm when at plain maturation. The results obtained allowed to conclude that the blueberry contained higher amounts of phenolic compounds, total tannins and total anthocyanins than raspberry and gooseberry. Furthermore, the HPLC analysis allowed to identify monomeric anthocyanins and phenolic acids in the three fruits studied.

Keywords: Blackberry, gooseberry, organic farming, phenolic compounds, raspberry.

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Authors: N. N. A. K. Shah, R. A. Rahman, R. Shamsuddin, N. M. Adzahan

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Pummelo is known to be the largest of all citrus fruits, with expected ratio of 2:1 (w/v) of producing juice, is an attractive opportunity for Malaysia to expand pummelo-s influence and marketability over the international market of juices. The purpose of this study is to identify and quantify the phenolic compounds in two Malaysian varieties of pummelo fruit juice: Ledang (PO55) and Tambun (PO52). Identifications of polyphenols composition were done using High Performance Liquid Chromatography Diode Array Detection (HPLC-DAD). The phenolic compounds that were found in both varieties were hydroxycinnamic acids and flavonones. This study proved that Tambun variety has the highest antioxidant and phenolic compounds in comparison to Ledang variety. However, considerations have to be made to suit consumer-s taste bud and the amount of enzyme needed to clarify the juice for its marketability.

Keywords: Antioxidant, HPLC, phenolic contents and pummelo fruit juice

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Authors: Is Fatimah, Winda Novita, Yopi Andika, Imam Sahroni, Basitoh Djaelani, Yuyun Yunani N.

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Contamination of aromatic compounds in water can cause severe long-lasting effects not only for biotic organism but also on human health. Several alternative technologies for remediation of polluted water have been attempted. One of these is adsorption process of aromatic compounds by using organic modified clay mineral. Porous structure of clay is potential properties for molecular adsorptivity and it can be increased by immobilizing hydrophobic structure to attract organic compounds. In this work natural montmorillonite were modified with cetyltrimethylammonium (CTMA+) and was evaluated for use as adsorbents of aromatic compounds: benzene, toluene, and 2-chloro phenol in its single and multicomponent solution by ethanol:water solvent. Preparation of CTMA-montmorillonite was conducted by simple ion exchange procedure and characterization was conducted by using x-day diffraction (XRD), Fourier-transform infra red (FTIR) and gas sorption analysis. The influence of structural modification of montmorillonite on its adsorption capacity and adsorption affinity of organic compound were studied. It was shown that adsorptivity of montmorillonite was increased by modification associated with arrangements of CTMA+ in the structure even the specific surface area of modified montmorillonite was lower than raw montmorillonite. Adsorption rate indicated that material has affinity to adsorb compound by following order: benzene> toluene > 2-chloro phenol. The adsorption isotherms of benzene and toluene showed 1st order adsorption kinetic indicating a partition phenomenon of compounds between the aqueous and organophilic CTMAmontmorillonite.

Keywords: Adsorption, Desorption, Montmorillonite, Organoclay, Surfactant.

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Authors: Eman Alzahrani, Hala M. Abo-Dief, Ashraf T. Mohamed

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The present work is aimed at examining carbon steel oil pipelines corrosion using three natural extracts (Eruca Sativa, Rosell and Mango peels) that are used as inhibitors of different concentrations ranging from 0.05-0.1wt. %. Two sulphur compounds are used as corrosion mediums. Weight loss method was used for measuring the corrosion rate of the carbon steel specimens immersed in technical white oil at 100ºC at various time intervals in absence and presence of the two sulphur compounds. The corroded specimens are examined using the chemical wear test, scratch test and hardness test. The scratch test is carried out using scratch loads from 0.5 Kg to 2.0 Kg. The scratch width is obtained at various scratch load and test conditions. The Brinell hardness test is carried out and investigated for both corroded and inhibited specimens. The results showed that three natural extracts can be used as environmentally friendly corrosion inhibitors.

Keywords: Inhibition, natural extract, pipelines corrosion, sulphur compounds.

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Authors: Jingming Wu, Junqi Yue, Ruikang Hu, Zhaoguang Yang, Lifeng Zhang

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Fecal coliform bacteria are widely used as indicators of sewage contamination in surface water. However, there are some disadvantages in these microbial techniques including time consuming (18-48h) and inability in discriminating between human and animal fecal material sources. Therefore, it is necessary to seek a more specific indicator of human sanitary waste. In this study, the feasibility was investigated to apply caffeine and human pharmaceutical compounds to identify the human-source contamination. The correlation between caffeine and fecal coliform was also explored. Surface water samples were collected from upstream, middle-stream and downstream points respectively, along Rochor Canal, as well as 8 locations of Marina Bay. Results indicate that caffeine is a suitable chemical tracer in Singapore because of its easy detection (in the range of 0.30-2.0 ng/mL), compared with other chemicals monitored. Relative low concentrations of human pharmaceutical compounds (< 0.07 ng/mL) in Rochor Canal and Marina Bay water samples make them hard to be detected and difficult to be chemical tracer. However, their existence can help to validate sewage contamination. In addition, it was discovered the high correlation exists between caffeine concentration and fecal coliform density in the Rochor Canal water samples, demonstrating that caffeine is highly related to the human-source contamination.

Keywords: Caffeine, Human Pharmaceutical Compounds, Chemical Tracer, Sewage Contamination.

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Authors: C. A. Alves, A. I. Calvo, A. Castro, R. Fraile, M. Evtyugina, E. F. Bate-Epey

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In July 2012, an indoor/outdoor monitoring programme was undertaken in two university sports facilities: a fronton and a gymnasium. Comfort parameters (temperature, relative humidity, CO and CO2) and total volatile organic compounds (VOCs) were continuously monitored. Concentrations of NO2, carbonyl compounds and individual VOCs were obtained. Low volume samplers were used to collect particulate matter (PM10). The minimum ventilation rates stipulated for acceptable indoor air quality were observed in both sports facilities. It was found that cleaning activities may have a large influence on the VOC levels. Acrolein was one of the most abundant carbonyl compounds, showing concentrations above the recommended limit. Formaldehyde was detected at levels lower than those commonly reported for other indoor environments. The PM10 concentrations obtained during the occupancy periods ranged between 38 and 43μgm-3 in the fronton and from 154 to 198μgm-3 in the gymnasium.

Keywords: Air exchange rates, carbonyls, gymnasiums, indoor air quality, PM10, VOCs.

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Authors: Makhlouf Mourad, Messabih Sidi Mohamed, Bouchher Omar, Houali Farida, Benrachedi Khaled

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Mesoporous materials are very commonly used as adsorbent materials for removing phenolic compounds. However, the adsorption mechanism of these compounds is still poorly controlled. However, understanding the interactions mesoporous materials/adsorbed molecules is very important in order to optimize the processes of liquid phase adsorption. The difficulty of synthesis is to keep an orderly and cubic pore structure and achieve a homogeneous surface modification. The grafting of Si(CH₃)₃ was chosen, to transform hydrophilic surfaces hydrophobic surfaces. The aim of this work is to study the kinetics and thermodynamics of two volatile organic compounds VOC phenol (PhOH) and P hydroxy benzoic acid (4AHB) on a mesoporous material of type MCM-48 grafted with an organosilane of the Trimethylchlorosilane (TMCS) type, the material thus grafted or functionalized (hereinafter referred to as MCM-48-G). In a first step, the kinetic and thermodynamic study of the adsorption isotherms of each of the VOCs in mono-solution was carried out. In a second step, a similar study was carried out on a mixture of these two compounds. Kinetic models (pseudo-first order, pseudo-second order) were used to determine kinetic adsorption parameters. The thermodynamic parameters of the adsorption isotherms were determined by the adsorption models (Langmuir, Freundlich). The comparative study of adsorption of PhOH and 4AHB proved that MCM-48-G had a high adsorption capacity for PhOH and 4AHB; this may be related to the hydrophobicity created by the organic function of TMCS in MCM-48-G. The adsorption results for the two compounds using the Freundlich and Langmuir models show that the adsorption of 4AHB was higher than PhOH. The values ​​obtained by the adsorption thermodynamics show that the adsorption interactions for our sample with the phenol and 4AHB are of a physical nature. The adsorption of our VOCs on the MCM-48 (G) is a spontaneous and exothermic process.

Keywords: Adsorption, kinetics, isotherm, mesoporous materials, TMCS, phenol, P-hydroxy benzoic acid.

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Authors: F. Benkaci-Ali, R. Mékaoui, G. Scholl, G. Eppe

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The new methods as accelerated steam distillation assisted by microwave (ASDAM) is a combination of microwave heating and steam distillation, performed at atmospheric pressure at very short extraction time. Isolation and concentration of volatile compounds are performed by a single stage. (ASDAM) has been compared with (ASDAM) with cryogrinding of seeds (CG) and a conventional technique, hydrodistillation assisted by microwave (HDAM), hydro-distillation (HD) for the extraction of essential oil from aromatic herb as caraway and cumin seeds. The essential oils extracted by (ASDAM) for 1 min were quantitatively (yield) and qualitatively (aromatic profile) no similar to those obtained by ASDAM-CG (1 min) and HD (for 3 h). The accelerated microwave extraction with cryogrinding inhibits numerous enzymatic reactions as hydrolysis of oils. Microwave radiations constitute the adequate mean for the extraction operations from the yields and high content in major component majority point view, and allow to minimise considerably the energy consumption, but especially heating time too, which is one of essential parameters of artifacts formation. The ASDAM and ASDAM-CG are green techniques and yields an essential oil with higher amounts of more valuable oxygenated compounds comparable to the biosynthesis compounds, and allows substantial savings of costs, in terms of time, energy and plant material.

Keywords: Microwave, steam distillation, caraway, cumin, cryogrinding, GC-MS, GCxGC-MS.

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Authors: Harshani Uggallage, Kapila D. Dissanayaka

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A Sulforhodamine-B assay-guided fractionation on Nigella sativa seeds was conducted to determine the presence of cytotoxic compounds against human hepatoma (HepG2) cells. Initially, a freeze-dried sample of Nigella sativa seeds was sequentially extracted into solvents of increasing polarities. Crude extracts from the sequential extraction of Nigella sativa seeds in chloroform and ethyl acetate showed the highest cytotoxicity. The combined mixture of these two extracts was subjected to bioassay guided fractionation using a modified Kupchan method of partitioning, followed by Sephadex® LH-20 chromatography. This chromatographic separation process resulted in a column fraction with a convincing IC50 (half-maximal inhibitory concentration) value of 13.07 µg/ml, which is considerable for developing therapeutic drug leads against human hepatoma. Reversed phase High-Performance Liquid Chromatography (HPLC) was finally conducted for the same column fraction and the result indicates the presence of one or several main cytotoxic compounds against human HepG2 cells.

Keywords: Cytotoxic compounds, half-maximal inhibitory concentration, high-performance liquid chromatography, human HepG2 cells, Nigella sativa seeds, Sulforhodamine-B assay-guided fractionation.

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: Nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation.

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Authors: Krasimir I. Ivanov, Elitsa N. Kolentsova, Dimitar Y. Dimitrov, Petya Ts. Petrova, Tatyana T. Tabakova

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This work studies the effect of chemical composition on the activity and selectivity of γ–alumina supported CuO/ MnO2/Cr2O3 catalysts toward deep oxidation of CO, dimethyl ether (DME) and methanol. The catalysts were prepared by impregnation of the support with an aqueous solution of copper nitrate, manganese nitrate and CrO3 under different conditions. Thermal, XRD and TPR analysis were performed. The catalytic measurements of single compounds oxidation were carried out on continuous flow equipment with a four-channel isothermal stainless steel reactor. Flow-line equipment with an adiabatic reactor for simultaneous oxidation of all compounds under the conditions that mimic closely the industrial ones was used. The reactant and product gases were analyzed by means of on-line gas chromatographs. On the basis of XRD analysis it can be concluded that the active component of the mixed Cu-Mn-Cr/γ–alumina catalysts consists of at least six compounds – CuO, Cr2O3, MnO2, Cu1.5Mn1.5O4, Cu1.5Cr1.5O4 and CuCr2O4, depending on the Cu/Mn/Cr molar ratio. Chemical composition strongly influences catalytic properties, this influence being quite variable with regards to the different processes. The rate of CO oxidation rapidly decrease with increasing of chromium content in the active component while for the DME was observed the reverse trend. It was concluded that the best compromise are the catalysts with Cu/(Mn + Cr) molar ratio 1:5 and Mn/Cr molar ratio from 1:3 to 1:4.

Keywords: Copper-manganese-chromium oxide catalysts, CO, deep oxidation, volatile organic compounds.

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Authors: Jana Doležalová, Josef Holík, Zdeněk Wimmer, Sándor T. Forczek

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Chlorine is one of the most abundant elements in nature, which undergoes a complex biogeochemical cycle. Chlorine bound in some substances is partly responsible for atmospheric ozone depletion and contamination of some ecosystems. As due to international regulations anthropogenic burden of volatile organochlorines (VOCls) in atmosphere decreases, natural sources (plants, soil, abiotic formation) are expected to dominate VOCl production in the near future. Examples of plant VOCl production are methyl chloride, and bromide emission from (sub)tropical ferns, chloroform, 1,1,1-trichloroethane and tetrachloromethane emission from temperate forest fern and moss. Temperate forests are found to emit in addition to the previous compounds tetrachloroethene, and brominated volatile compounds. VOCls can be taken up and further metabolized in plants. The aim of this work is to identify and quantitatively analyze the formed VOCls in temperate forest ecosystems by a cryofocusing/GC-ECD detection method, hence filling a gap of knowledge in the biogeochemical cycle of chlorine.

Keywords: chloroform, cryofocusing-GC-ECD, ozonedepletion, volatile organochlorines

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Authors: Corina M Mateescu, Edison Muzenda, Mohamed Belaid, Saka Abdulkareem, Ayo S Afolabi

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This work considered the thermodynamic feasibility of scrubbing volatile organic compounds into biodiesel in view of designing a gas treatment process with this absorbent. A detailed vapour – liquid equilibrium investigation was performed using the original UNIFAC group contribution method. The four biodiesels studied in this work are methyl oleate, methyl palmitate, methyl linolenate and ethyl stearate. The original UNIFAC procedure was used to estimate the infinite dilution activity coefficients of 13 selected volatile organic compounds in the biodiesels. The calculations were done at the VOC mole fraction of 9.213x10-8. Ethyl stearate gave the most favourable phase equilibrium. A close agreement was found between the infinite dilution activity coefficient of toluene found in this work and those reported in literature. Thermodynamic models can efficiently be used to calculate vast amount of phase equilibrium behaviour using limited number of experimental data.

Keywords: Biodiesel, Equilibrium, Gas treatment, Infinitedilution, Thermodynamic

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Authors: Edison Muzenda, Ayo S. Afolabi

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This paper is a continuation of our interest in the influence of temperature on specific retention volumes and the resulting infinite dilution activity coefficients. This has a direct effect in the design of absorption and stripping columns for the abatement of volatile organic compounds. The interaction of 13 volatile organic compounds (VOCs) with polydimethylsiloxane (PDMS) at varying temperatures was studied by gas liquid chromatography (GLC). Infinite dilution activity coefficients and specific retention volumes obtained in this study were found to be in agreement with those obtained from static headspace and group contribution methods by the authors as well as literature values for similar systems. Temperature variation also allows for transport calculations for different seasons. The results of this work confirm that PDMS is well suited for the scrubbing of VOCs from waste gas streams. Plots of specific retention volumes against temperature gave linear van-t Hoff plots.

Keywords: Specific retention volume, Waste gas streams, specific retention, infinite dilution, abatement, transport.

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Authors: SeungKyu Shin, Jeong Hyub Ha, Sung Han, JiHyeon Song

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Silver nano-particles have been used for antibacterial purpose and it is also believed to have removal of odorous compounds, oxidation capacity as a metal catalyst. In this study, silver nano-particles in nano sizes (5-30 nm) were prepared on the surface of NaHCO3, the supporting material, using a sputtering method that provided high silver content and minimized conglomerating problems observed in the common AgNO3 photo-deposition method. The silver nano-particles were dispersed by dissolving Ag-NaHCO3 into water, and the dispersed silver nano-particles in the aqueous phase were applied to remove inorganic odor compounds, H2S, in a scrubbing reactor. Hydrogen sulfide in the gas phase was rapidly removed by the silver nano-particles, and the concentration of sulfate (SO4 2-) ion increased with time due to the oxidation reaction by silver as a catalyst. Consequently, the experimental results demonstrated that the silver nano-particles in the aqueous solution can be successfully applied to remove odorous compounds without adding additional energy sources and producing any harmful byproducts

Keywords: Silver nano-particles, Scrubbing, Oxidation, Hydrogen sulfide, Ammonia

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Authors: Dejan Prvulović, Djordje Malenčić, Milan Popović, Mirjana Ljubojević, Vladislav Ognjanov

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Sweet cherries (Prunus avium L.) contain various phenolic compounds which contribute to total antioxidant activity. Total polyphenols, tannins, flavonoids and anthocyanins, and antioxidant capacity in a fruits of a number of selected sweet cherry genotypes were investigated. Total polyphenols content ranged from 4.12 to 8.34 mg gallic acid equivantents/g dry fruit weight and total tannins content ranged from 0.19 to 1.95 mg gallic acid equivalent/g dry fruit weight. Total flavonoids were within the range 0.42-1.56 mg of rutin equivalents/g dry fruit weight and total anthocyanins content were between 0.35 and 0.69 mg cyanidin 3-glucoside equivalent/ g dry fruit weight. Although sweet cherry fruits are a significant source of different phenolic compounds, antioxidant activity of sweet cherries is not related only with the total polyphenolics, flavonoids or anthocyanins.

Keywords: antioxidant activity, polyphenols, Prunus avium L., sweet cherry

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Authors: Mohammad B. HabibiNajafi, Saeideh Sadat Fatemizadeh, Maryam Tavakoli

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In recent years, the consumption of functional foods, including foods containing probiotic bacteria, has come to notice. Milk proteins have been identified as a source of angiotensin-I-converting enzyme )ACE( inhibitory peptides and are currently the best-known class of bioactive peptides. In this study, the effects of adding prebiotic ingredients (inulin and wheat fiber) and fat percentage (0%, 2% and 3.5%) in yogurt containing probiotic Lactobacillus casei on physicochemical properties, degree of proteolysis, antioxidant and ACE-inhibitory activity within 21 days of storage at 5 ± 1 °C were evaluated. The results of statistical analysis showed that the application of prebiotic compounds led to a significant increase in water holding capacity, proteolysis and ACE-inhibitory of samples. The degree of proteolysis in yogurt increases as storage time elapses (P < 0.05) but when proteolysis exceeds a certain threshold, this trend begins to decline. Also, during storage time, water holding capacity reduced initially but increased thereafter. Moreover, based on our findings, the survival of Lactobacillus casei in samples treated with inulin and wheat fiber increased significantly in comparison to the control sample (P < 0.05) whereas the effect of fat percentage on the survival of probiotic bacteria was not significant (P = 0.095). Furthermore, the effect of prebiotic ingredients and the presence of probiotic cultures on the antioxidant activity of samples was significant (P < 0.05).

Keywords: Yogurt, proteolysis, ACE-inhibitory, antioxidant activity.

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Authors: D. S. Fardhyanti, A. Damayanti

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The utilization of biomass as a source of new and renewable energy is being carried out. One of the technologies to convert biomass as an energy source is pyrolysis which is converting biomass into more valuable products, such as bio-oil. Bio-oil is a liquid which is produced by steam condensation process from the pyrolysis of coconut shells. The composition of a coconut shell e.g. hemicellulose, cellulose and lignin will be oxidized to phenolic compounds as the main component of the bio-oil. The phenolic compounds in bio-oil are corrosive; they cause various difficulties in the combustion system because of a high viscosity, low calorific value, corrosiveness, and instability. Phenolic compounds are very valuable components which phenol has used as the main component for the manufacture of antiseptic, disinfectant (known as Lysol) and deodorizer. The experiments typically occurred at the atmospheric pressure in a pyrolysis reactor at temperatures ranging from 300 ^oC to 350 ^oC with a heating rate of 10 ^oC/min and a holding time of 1 hour at the pyrolysis temperature. The Gas Chromatography-Mass Spectroscopy (GC-MS) was used to analyze the bio-oil components. The obtained bio-oil has the viscosity of 1.46 cP, the density of 1.50 g/cm³, the calorific value of 16.9 MJ/kg, and the molecular weight of 1996.64. By GC-MS, the analysis of bio-oil showed that it contained phenol (40.01%), ethyl ester (37.60%), 2-methoxy-phenol (7.02%), furfural (5.45%), formic acid (4.02%), 1-hydroxy-2-butanone (3.89%), and 3-methyl-1,2-cyclopentanedione (2.01%).

Keywords: Bio-oil, pyrolysis, coconut shell, phenol, gas chromatography-mass spectroscopy.

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Authors: Anelise Leal Vieira Cubas, Marina de Medeiros Machado, Marília de Medeiros Machado

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The volatile organic compounds - BTEX (Benzene, Toluene, Ethylbenzene, and Xylene) petroleum derivatives, have high rates of toxicity, which may carry consequences for human health, biota and environment. In this directon, this paper proposes a method of treatment of these compounds by using corona discharge plasma technology. The efficiency of the method was tested by analyzing samples of BTEX after going through a plasma reactor by gas chromatography method. The results show that the optimal residence time of the sample in the reactor was 8 minutes.

Keywords: BTEX, Degradation, Cold plasma.

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Authors: Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee

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3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor.

Keywords: Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.

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Authors: Kozak K, M. Kozak, K. Stapor

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The k-nearest neighbors (knn) is a simple but effective method of classification. In this paper we present an extended version of this technique for chemical compounds used in High Throughput Screening, where the distances of the nearest neighbors can be taken into account. Our algorithm uses kernel weight functions as guidance for the process of defining activity in screening data. Proposed kernel weight function aims to combine properties of graphical structure and molecule descriptors of screening compounds. We apply the modified knn method on several experimental data from biological screens. The experimental results confirm the effectiveness of the proposed method.

Keywords: biological screening, kernel methods, KNN, QSAR

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Authors: J. Bolobajev, M. Trapido, A. Goi

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The practical application of the Fenton-based treatment method for organic compounds-contaminated water purification is limited mainly because of the large amount of ferric sludge formed during the treatment, where ferrous iron (Fe(II)) is used as the activator of the hydrogen peroxide oxidation processes. Reuse of ferric sludge collected from clarifiers to substitute Fe(II) salts allows reducing the total cost of Fenton-type treatment technologies and minimizing the accumulation of hazardous ferric waste. Dissolution of ferric iron (Fe(III)) from the sludge to liquid phase at acidic pH and autocatalytic transformation of Fe(III) to Fe(II) by phenolic compounds (tannic acid, lignin, phenol, catechol, pyrogallol and hydroquinone) added or present as water/wastewater constituents were found to be essentially involved in the Fenton-based oxidation mechanism. Observed enhanced formation of highly reactive species, hydroxyl radicals, resulted in a substantial organic contaminant degradation increase. Sludge reuse at acidic pH and in the presence of ferric iron reductants is a novel strategy in the Fenton-based treatment application for organic compounds-contaminated water purification.

Keywords: Ferric sludge reuse, ferric iron reductant, water treatment, organic pollutant.

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Authors: Jung-Ho Moon, Tae Kwon Ha

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The effect of Yttrium addition on the microstructure and mechanical properties of Sn-Zn eutectic alloy, which has been attracting intensive focus as a Pb-free solder material, was investigated in this study. Phase equilibrium has been calculated by using FactSage® to evaluate the composition and fraction of equilibrium intermetallic compounds and construct a phase diagram. In the case of Sn-8.8Zn eutectic alloy, the as-cast microstructure was typical lamellar. With addition of 0.25wt.%Y, a large amount of pro-eutectic a phase have been observed and various YZn_x intermetallic compounds were expected to successively form during cooling. Hardness of Sn-8.8Zn alloy was not affected by Y-addition and both alloys could be rolled by 90% at room temperature.

Keywords: Sn-Zn eutectic alloy, Yttrium, FactSage®, microstructure, mechanical properties.

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Authors: H. Hosseini

Abstract:

Because of the requirement for low sulfur content of fuel oils, it is necessary to develop alternative methods for desulfurization of heavy fuel oil. Due to the disadvantages of HDS technologies such as costs, safety and green environment, new methods have been developed. Among these methods is ultrasoundassisted oxidative desulfurization. Using ultrasound-assisted oxidative desulfurization, compounds such as benzothiophene and dibenzothiophene can be oxidized. As an alternative method is sulfur elimination of heavy fuel oil by using of activated carbon in a packed column in batch condition. The removal of sulfur compounds in this case to reach about 99%. The most important property of activated carbon is ability of it for adsorption, which is due to high surface area and pore volume of it.

Keywords: Desulfurization, Fuel oil, Activated carbon, Ultrasound-assisted oxidative desulfurization.

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Authors: Krzysztof Zieliński, Dariusz Kierzek

Abstract:

The addition of a small amount of alumina cement to Portland cement results in immediate setting, a rapid increase in the compressive strength and a clear increase of the adhesion to concrete substrate. This phenomenon is used, among others, for the production of liquid floor self-levelling compounds. Alumina cement is several times more expensive than Portland cement and is a component having a significant impact on prices of products manufactured with its use. For the production of liquid floor self-levelling compounds, low-alumina cement containing approximately 40% Al₂O₃ is normally used. The aim of the study was to determine the impact of Portland cement with the addition of alumina cement on the basic physical and mechanical properties of cement slurries and mortars. CEM I 42.5R and three types of alumina cement containing 40%, 50% and 70% of Al₂O₃ were used for the tests. Mixes containing 4%, 6%, 8%, 10% and 12% of different varieties of alumina cement were prepared; for which, the time of initial and final setting, compressive and flexural strength and adhesion to concrete substrate were determined. The analysis of the obtained test results showed that a similar immediate setting effect and clearly better adhesion strength can be obtained using the addition of 6% of high-alumina cement than 12% of low-alumina cement. As the prices of these cements are similar, this can give significant financial savings in the production of liquid floor self-levelling compounds.

Keywords: Alumina cement, immediate setting, compression strength, adhesion to substrate.

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Authors: Abada Ahmed, Hiadsi Said, Ouahrani Tarik, Amrani Bouhalouane, Amara Kadda

Abstract:

Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of full Heusler alloys Co2ZrGe and Co2NbB. These compounds are predicted to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000
B per formula unit, well consistent with the Slater-Pauling rule. Calculations show that both the alloys have an indirect band gaps, in the minority-spin channel of density of states (DOS), with values of 0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half-metallicity is found to be relatively robust against volume changes. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronic field.

Keywords: Electronic properties, full Heusler alloys, halfmetallic ferromagnets, magnetic properties.

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Authors: Bahdja Guerfi, N. Hadhoum, I. Azouz, M. Bendoumia, S. Bouafia, F. Z. Hadjadj Aoul

Abstract:

Background: 'Penicillin V' is a narrow, bactericidal antibiotic of the beta-lactam family of the naturally occurring penicillin group. It is limited to infections due to the germs defined as sensitive. The objective of this work was to identify and to characterize Penicillin V acid and its related compounds by High-performance liquid chromatography (HPLC). Methods: Firstly phenoxymethylpenicillin was identified by an infrared absorption. The organoleptic characteristics, pH, and determination of water content were also studied. The dosage of Penicillin V acid active substance and the determination of its related compounds were carried on waters HPLC, equipped with a UV detector at 254 nm and Discovery HS C18 column (250 mm X 4.6 mm X 5 µm) which is maintained at room temperature. The flow rate was about 1 ml per min. A mixture of water, acetonitrile and acetic acid (65:35:01) was used as mobile phase for phenoxyacetic acid ‘impurity B' and a mixture of water, acetonitrile and acetic acid (650:150:5.75) for the assay and 4-hydroxypenicillin V 'impurity D'. Results: The identification of Penicillin V acid active substance and the evaluation of its chemical quality showed conformity with USP 35th edition. The Penicillin V acid content in the raw material is equal to 1692.22 UI/mg. The percentage content of phenoxyacetic acid and 4-hydroxypenicillin V was respectively: 0.035% and 0.323%. Conclusion: Through these results, we can conclude that the Penicillin V acid active substance tested is of good physicochemical quality.

Keywords: Penicillin V acid, characterization, related substances, HPLC.

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Authors: Hlaing Zaw Oo, N. Kostromina, V. Osipchik, T. Kravchenko, K. Yakovleva

Abstract:

The process of modification of ed-20 epoxy resin synthesized by vinyl-containing compounds is considered. It is shown that the introduction of vinyl-containing compounds into the composition based on epoxy resin ED-20 allows adjusting the technological and operational characteristics of the binder. For improvement of the properties of epoxy resin, following modifiers were selected: polyvinylformalethyl, polyvinyl butyral and composition of linear and aromatic amines (Аramine) as a hardener. Now the big range of hardeners of epoxy resins exists that allows varying technological properties of compositions, and also thermophysical and strength indicators. The nature of the aramin type hardener has a significant impact on the spatial parameters of the mesh, glass transition temperature, and strength characteristics. Epoxy composite materials based on ED-20 modified with polyvinyl butyral were obtained and investigated. It is shown that the composition of resins based on derivatives of polyvinyl butyral and ED-20 allows obtaining composite materials with a higher complex of deformation-strength, adhesion and thermal properties, better water resistance, frost resistance, chemical resistance, and impact strength. The magnitude of the effect depends on the chemical structure, temperature and curing time. In the area of concentrations, where the effect of composite synergy is appearing, the values of strength and stiffness significantly exceed the similar parameters of the individual components of the mixture. The polymer-polymer compositions form their class of materials with diverse specific properties that ensure their competitive application. Coatings with high performance under cyclic loading have been obtained based on epoxy oligomers modified with vinyl-containing compounds.

Keywords: Epoxy resins, modification, vinyl-containing compounds, deformation and strength properties.

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Authors: G. Wagner, R. Herrmann

Abstract:

Cytotoxic platinum compounds play a major role in the chemotherapy of a large number of human cancers. However, due to the severe side effects for the patient and other problems associated with their use, there is a need for the development of more efficient drugs and new methods for their selective delivery to the tumours. One way to achieve the latter could be in the use of nanoparticular substrates that can adsorb or chemically bind the drug. In the cell, the drug is supposed to be slowly released, either by physical desorption or by dissolution of the particle framework. Ideally, the cytotoxic properties of the platinum drug unfold only then, in the cancer cell and over a longer period of time due to the gradual release. In this paper, we report on our first steps in this direction. The binding properties of a series of cytotoxic Pt(II) oxadiazoline compounds to mesoporous silica particles has been studied by NMR and UV/vis spectroscopy. High loadings were achieved when the Pt(II) compound was relatively polar, and has been dissolved in a relatively nonpolar solvent before the silica was added. Typically, 6-10 hours were required for complete equilibration, suggesting the adsorption did not only occur to the outer surface but also to the interior of the pores. The untreated and Pt(II) loaded particles were characterised by C, H, N combustion analysis, BET/BJH nitrogen sorption, electron microscopy (REM and TEM) and EDX. With the latter methods we were able to demonstrate the homogenous distribution of the Pt(II) compound on and in the silica particles, and no Pt(II) bulk precipitate had formed. The in vitro cytotoxicity in a human cancer cell line (HeLa) has been determined for one of the new platinum compounds adsorbed to mesoporous silica particles of different size, and compared with the corresponding compound in solution. The IC50 data are similar in all cases, suggesting that the release of the Pt(II) compound was relatively fast and possibly occurred before the particles reached the cells. Overall, the platinum drug is chemically stable on silica and retained its activity upon prolonged storage.

Keywords: Cytotoxicity, mesoporous silica, nanoparticles platinum compounds.

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