Search results for: hazardous organic compounds

Authors: Christina Drosou, Konstantina E. Kyriakopoulou, Andreas Bimpilas, Dimitrios Tsimogiannis, Magdalini C. Krokida

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Rationale: Agiorgitiko is one of the most widely-grown and commercially well-established red wine varieties in Greece. Each year viticulture industry produces a large amount of waste consisting of grape skins and seeds (pomace) during a short period. Grapes contain polyphenolic compounds which are partially transferred to wine during winemaking. Therefore, winery wastes could be an alternative cheap source for obtaining such compounds with important antioxidant activity. Specifically, red grape waste contains anthocyanins and flavonols which are characterized by multiple biological activities, including cardioprotective, anti-inflammatory, anti-carcinogenic, antiviral and antibacterial properties attributed mainly to their antioxidant activity. Ultrasound assisted extraction (UAE) is considered an effective way to recover phenolic compounds, since it combines the advantage of mechanical effect with low temperature. Moreover, green solvents can be used in order to recover extracts intended for used in the food and nutraceutical industry. Apart from the extraction, pre-treatment process like drying can play an important role on the preservation of the grape pomace and the enhancement of its antioxidant capacity. Objective: The aim of this study is to recover natural extracts from winery waste with high antioxidant capacity using green solvents so they can be exploited and utilized as enhancers in food or nutraceuticals. Methods: Agiorgitiko grape pomace was dehydrated by air drying (AD) and accelerated solar drying (ASD) in order to explore the effect of the pre-treatment on the recovery of bioactive compounds. UAE was applied in untreated and dried samples using water and water: ethanol (1:1) as solvents. The total antioxidant potential and phenolic content of the extracts was determined using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging assay and Folin-Ciocalteu method, respectively. Finally, the profile of anthocyanins and flavonols was specified using HPLC-DAD analysis. The efficiency of processes was determined in terms of extraction yield, antioxidant activity, phenolic content and the anthocyanins and flavovols profile. Results & Discussion: The experiments indicated that the pre-treatment was essential for the recovery of highly nutritious compounds from the pomace as long as the extracts samples showed higher phenolic content and antioxidant capacity. Water: ethanol (1:1) was considered a more effective solvent on the recovery of phenolic compounds. Moreover, ASD grape pomace extracted with the solvent system exhibited the highest antioxidant activity (IC50=0.36±0.01mg/mL) and phenolic content (TPC=172.68±0.01mgGAE/g dry extract), followed by AD and untreated pomace. The major compounds recovered were malvidin3-O-glucoside and quercetin3-O-glucoside according to the HPLC analysis. Conclusions: Winery waste can be exploited for the recovery of nutritious compounds using green solvents such as water or ethanol. The pretreatment of the pomace can significantly affect the concentration of phenolic compounds, while UAE is considered a highly effective extraction process.

Keywords: agiorgitico grape pomace, antioxidants, phenolic compounds, ultrasound assisted extraction

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Authors: Mahmoud A. Abdulhamid

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Poly(ether-ether-ketone) (PEEK) has received increased attention due to its outstanding performance in different membrane applications including gas and liquid separation. However, it suffers from a semi-crystalline morphology, bad solubility and low porosity. To fabricate membranes from PEEK, the usage of harsh acid such as sulfuric acid is essential, regardless its hazardous properties. In this work, we report the molecular design of poly(ether-ether-ketones) (iPEEKs) with intrinsic porosity character, by incorporating kinked units into PEEK backbone such as spirobisindane, Tröger's base, and triptycene. The porous polymers were used to fabricate stable membranes for organic solvent nanofiltration application. To better understand the mechanism, we conducted molecular dynamics simulations to evaluate the possible interactions between the polymers and the solvents. Notable enhancement in separation performance was observed confirming the importance of molecular engineering of high-performance polymers. The iPEEKs demonstrated good solubility in polar aprotic solvents, a high surface area of 205–250 m² g⁻¹, and excellent thermal stability. Mechanically flexible nanofiltration membranes were prepared from N-methyl-2-pyrrolidone dope solution at iPEEK concentrations of 19–35 wt%. The molecular weight cutoff of the membranes was fine-tuned in the range of 450–845 g mol⁻¹ displaying 2–6 fold higher permeance (3.57–11.09 L m⁻² h⁻¹ bar⁻¹) than previous reports. The long-term stabilities were demonstrated by a 7 day continuous cross-flow filtration.

Keywords: molecular engineering, polymer synthesis, membrane fabrication, liquid separation

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Authors: Jin-Hui Lee, Myung-Min Oh

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The application of temporary abiotic stresses before crop harvest is a potential strategy to enhance phytochemical content. The objective of this study was to determine the effect of various UV-A LED lights on the growth and content of bioactive compounds in kale (Brassica oleracea var. acephala). Fourteen-day-old kale seedlings were cultivated in a plant factory with artificial lighting (air temperature of 20℃, relative humidity of 60%, photosynthesis photon flux density (PPFD) of 125 µmol·m⁻²·s⁻¹) for 3 weeks. Kale plants were irradiated by four types of UV-A LEDs (peak wavelength; 365, 375, 385, and 395 nm) with 30 W/m² for 7 days. As a result, image chlorophyll fluorescence (Fv/Fm) value of kale leaves was lower as the UV-A LEDs peak wavelength was shorter. Fresh and dry weights of shoots and roots of kale plants were significantly higher in the plants under UV-A than the control at 7 days of treatment. In particular, the growth was significantly increased with a longer peak wavelength of the UV-A LEDs. The results of leaf area and specific leaf weight showed a similar pattern with those of growth characteristics. Chlorophyll content was highest in kale leaves subjected to UV-A LEDs with the peak wavelength of 395 nm at 3 days of treatment compared with the control. Total phenolic contents of UV-A LEDs with the peak wavelength of 395 nm at 5 and 6 days of treatment were 44% and 47% higher than those of the control, respectively. Antioxidant capacity showed almost the same pattern as the results of total phenol content. The activity of phenylalanine ammonia-lyase was approximately 11% and 8% higher in the UV-A LEDs with the peak wavelength of 395 nm compared to the control at 5 and 6 days of treatment, respectively. Our results imply that the UV-A LEDs with relative longer peak wavelength were effective to improve growth as well as the content of bioactive compounds of kale plants.

Keywords: bioactive compounds, growth, Kale, UV-A LEDs

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Authors: Kuan Lun Pan, Moo Been Chang

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Volatile organic compounds (VOCs) are one of major air contaminants, and they can react with nitrogen oxides (NOx) in atmosphere to form ozone (O3) and peroxyacetyl nitrate (PAN) with solar irradiation, leading to environmental hazards. In addition, some VOCs are toxic at low concentration levels and cause adverse effects on human health. How to effectively reduce VOCs emission has become an important issue. Thermal catalysis is regarded as an effective way for VOCs removal because it provides oxidation route to successfully convert VOCs into carbon dioxide (CO2) and water (H2O(g)). Single perovskite-type catalysts are promising for VOC removal, and they are of good potential to replace noble metals due to good activity and high thermal stability. Single perovskites can be generally described as ABO3 or A2BO4, where A-site is often a rare earth element or an alkaline. Typically, the B-site is transition metal cation (Fe, Cu, Ni, Co, or Mn). Catalytic properties of perovskites mainly rely on nature, oxidation states and arrangement of B-site cation. Interestingly, single perovskites could be further synthesized to form double perovskite-type catalysts which can simply be represented by A2B’B”O6. Likewise, A-site stands for an alkaline metal or rare earth element, and the B′ and B′′ are transition metals. Double perovskites possess unique surface properties. In structure, three-dimensional of B-site with ordered arrangement of B’O6 and B”O6 is presented alternately, and they corner-share octahedral along three directions of the crystal lattice, while cations of A-site position between the void of octahedral. It has attracted considerable attention due to specific arrangement of alternating B-site structure. Therefore, double perovskites may have more variations than single perovskites, and this greater variation may promote catalytic performance. It is expected that activity of double perovskites is higher than that of single perovskites toward VOC removal. In this study, double perovskite-type catalyst (La2CoMnO6) is prepared and evaluated for VOC removal. Also, single perovskites including LaCoO3 and LaMnO3 are tested for the comparison purpose. Toluene (C7H8) is one of the important VOCs which are commonly applied in chemical processes. In addition to its wide application, C7H8 has high toxicity at a low concentration. Therefore, C7H8 is selected as the target compound in this study. Experimental results indicate that double perovskite (La2CoMnO6) has better activity if compared with single perovskites. Especially, C7H8 can be completely oxidized to CO2 at 300oC as La2CoMnO6 is applied. Characterization of catalysts indicates that double perovskite has unique surface properties and is of higher amounts of lattice oxygen, leading to higher activity. For durability test, La2CoMnO6 maintains high C7H8 removal efficiency of 100% at 300oC and 30,000 h-1, and it also shows good resistance to CO2 (5%) and H2O(g) (5%) of gas streams tested. For various VOCs including isopropyl alcohol (C3H8O), ethanal (C2H4O), and ethylene (C2H4) tested, as high as 100% efficiency could be achieved with double perovskite-type catalyst operated at 300℃, indicating that double perovskites are promising catalysts for VOCs removal, and possible mechanisms will be elucidated in this paper.

Keywords: volatile organic compounds, Toluene (C7H8), double perovskite-type catalyst, catalysis

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Authors: E. M. Condori-Peñaloza, S. S. Costa

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Eleusine indica L, known as goose-grass, is considered a troublesome weed that can cause important economic losses in the agriculture worldwide. However, this grass is used as a medicinal plant in some regions of Brazil to treat influenza and pneumonia. In Africa and Asia, it is used to treat malaria and as diuretic, anti-helminthic, among other uses. Despite its therapeutic potential, little is known about the chemical composition and bioactive compounds of E. indica. Hitherto, two major flavonoids, schaftoside and vitexin, were isolated from aerial part of the species and showed inhibitory activity on lung neutrophil influxes in mice, suggesting a beneficial effect on airway inflammation. Therefore, the aim of this study was to analyze the chemical profile of aqueous extracts from aerial parts of Eleusine indica specimens using high performance liquid chromatography (HPLC-DAD) and 1H nuclear magnetic resonance spectroscopy (NMR), with emphasis on phenolic compounds. Specimens of E. indica were collected in Minas Gerais state, Brazil. Aerial parts of fresh plants were extracted by decoction (10% p/v). After spontaneous precipitation of the aqueous extract at 10-12°C for 24 hours, the supernatant obtained was frozen and lyophilized. After that, 1 g of the extract was dissolved into 25 mL of water and fractionated on a reverse phase chromatography column (RP-2), eluted with a gradient of H2O/EtOH. Five fractions were obtained. The extract and fractions had their chemical profile analyzed by using HPLC-DAD (C-18 column: 20 μL, 256 -365 nm; gradient water 0.01% phosphoric acid/ acetonitrile. The extract was also analyzed by NMR (1H, 500 MHz, D2O) in order to access its global chemical composition. HPLC-DAD analyses of crude extract allowed the identification of ten phenolic compounds. Fraction 1, eluted with 100% water, was poor in phenolic compounds and no major peak was detected. In fraction 2, eluted with 100% water, it was possible to observe one major peak at retention time (RT) of 23.75 minutes compatible with flavonoid; fraction 3, also eluted with 100% water, showed four peaks at RT= 21.47, 23.52, 24.33 and 25.84 minutes, all of them compatible with flavonoid. In fraction 4, eluted with 50%/ethanol/50% water, it was possible to observe 3 peaks compatible with flavonoids at RT=24.65, 26.81, 27.49 minutes, and one peak (28.83 min) compatible with a phenolic acid derivative. Finally, in fraction 5, eluted with 100% ethanol, no phenolic substance was detected. The UV spectra of all flavonoids detected were compatible with the flavone subclass (λ= 320-345 nm). The 1H NMR spectra of aerial parts extract showed signals in three regions: δ 0.8-3.0 ppm (aliphatic compounds), δ 3.0-5.5 ppm corresponding to carbohydrates (signals most abundant and overlapped), and δ 6.0-8.5 ppm (aromatic compounds). Signals compatible with flavonoids (rings A and B) could also be detected in the crude extract spectra. These results suggest the presence of several flavonoids in E. indica, which reinforces their therapeutic potential. The pharmacological activities of Eleusine indica extracts and fractions will be further evaluated.

Keywords: flavonoids, HPLC, NMR, phenolic compounds

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Authors: Fathi Elyaagubi

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Salinization is a major threat to the productivity of agricultural land. The Gefara Plain located in the northwest of Libya; comprises about 80% of the total agricultural activity. The high water requirements for the populations and agriculture are depleting the groundwater aquifer, resulting in intrusion of seawater in the first few kilometers along the coast. Due to increasing salinity in the groundwater used for irrigation, the soils of the Gefara Plain are becoming increasingly saline. This research paper investigated the sensitivity of these soils to increased salinity using Co2 evolution as an integrating measure of soil function. Soil was collected from four sites located in the Gefara Plain, Almaya, Janzur, Gargaresh and Tajura. Soil collected from Tajura had the highest background salinity, and Janzur had the highest organic matter content. All of the soils had relatively low organic matter content, ranging between 0.49-%1.25. The cumulative rate of 14CO2 of added 14C-labelled Lolium shoots (Lolium perenne L.) to soils was decreased under effects of water containing different concentrations of NaCl at 20, 50, 70, 90, 150, and 200 mM compared to the control at any time of incubation in four sites.

Keywords: soil salinity, gefara plain, organic matter, 14C-labelled lolium shoots

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Authors: Nadia Bachir (Dahmani), Fatima Zohra Otmani

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Due to its interesting optoelectronic properties, methylammonium perovskite CH3NH3PbI3 is used as the active layer in the development of several solar cells. In this work, the hybrid (organic-inorganic) cell with the architecture FTO/pedotpss/CH3NH3PbI3/pcdtbt/Al is simulated using the Organic and Hybrid Material Nano Simulation Tool (OghmaNano). We studied the influence of certain parameters, such as thickness, on the characteristics of the solar cell. The effect of the device temperature was also investigated. The photovoltaic characteristic curves, such as current-voltage (j-V), are presented in this work. The optimized final parameters are Voc = 0.947 V, FF = 0.8034%, and PCE = 23.16%.

Keywords: OghmaNano software, hybrid perovskite cell, CH3NH3PbI3, conversion efficiency

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Authors: Mohammad A. M. Kewisha

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Xerophilic fungi , which are responsible for many cases of biodeterioration monuments, have been known as an interesting source of antimicrobial compounds. Sixty nine fungal strains, isolated from different localities and species inside Egyptian museums, were screened for antimicrobial activity against some bacterial species and unicellular fungi. The most potent antimicrobial activity was obtained by Asperigillus fumigatus which was identified by ITS4 ……. and showed activity against Staphylococcus aureus with 20 mm and C. albicans with18 mm of inhibition zone. Different parameters were optimized to enhance this activity. The culture grown under stationary conditions for 8 days at 30°C and pH 8 gave the best antimicrobial activity. Moreover, both starch and yeast extract showed the most suitable carbon and nitrogen sources, respectively. The antimicrobial compound was purified and subjected to spectroscopic characterization, which revealed that the antimicrobial compound might be 5,7 ethoxy, 4\,5\ methoxy isorhamnetin -3- O- galactoside. This study suggests that Aspergillus fumagates as a potential candidate offering a better scope for the production, purification and isolation of broad-spectrum antimicrobial compounds. These findings will facilitate the scale-up and further purification to ascertain the compounds responsible for antimicrobial activity, which can be exploited for the treatment of biodeterioration monuments and pharmaceutical applications.

Keywords: antimicrobial activity, asperigillus fumigatus, Identification by ITS4, Staphylococcus aureus, C.albicans

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Authors: Natália C. C. Lobato, Ângela M. Ferreira, Marcelo B. Mansur

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In solvent extraction operations, large sedimentation areas in the mixer-settler are required when the disengagement of the aqueous and the organic phases is slow and/or difficult. The use of a magnetic organic liquid (also known as ferrofluid), consisting of magnetite nanoparticles coated by oleic acid dispersed in the organic diluent, has proven successful to speed up phase disengagement. The method, however, has never been used industrially; therefore, the aim of this study is to raise its main limitations. Tests were carried out using a ferrofluid containing 30 g/l of magnetite dissolved in commercial aliphatic kerosene Exxsol D80. The efficiency of cobalt extraction ([Co] = 1 g/l) with 10% v/v Cyanex 272 (bis-2,4,4-trimethylpentyl phosphinic acid) at changing pH of the aqueous phase (2 to 7) was found unaffected in the conditions studied. However, the chemical resistance of the ferrofluid in contact with deionized water at changing acidity (from 10-7 to 2 mol/l) revealed that the nanoparticles are not resistant when contacted to aqueous solutions with a pH ≤ 2. Such result represents a serious limitation to the applicability of the method mainly to hydrometallurgical systems because solvent extraction operations are normally done in acid conditions, therefore more effective strategies to coat the particles are required.

Keywords: magnetic solvent extraction, oleic acid, magnetite nanoparticles, cyanex 272

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Authors: Ivanor Zardo, Fernanda Walper Da Cunha, Júlia Sarkis, Ligia Damasceno Ferreira Marczak

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Lipid oxidation is one of the most important deteriorating processes in oil industry, resulting in the losses of nutritional value of oils as well as changes in color, flavor and other physiological properties. Autoxidation of lipids occurs naturally between molecular oxygen and the unsaturation of fatty acids, forming fat-free radicals, peroxide free radicals and hydroperoxides. In order to avoid the lipid oxidation in vegetable oils, synthetic antioxidants such as butylated hydroxyanisole (BHA), butylated hydroxytoluene (BHT) and tertiary butyl hydro-quinone (TBHQ) are commonly used. However, the use of synthetic antioxidants has been associated with several health side effects and toxicity. The use of natural antioxidants as stabilizers of vegetable oils is being suggested as a sustainable alternative to synthetic antioxidants. The alternative that has been studied is the use of natural extracts obtained mainly from fruits, vegetables and seeds, which have a well-known antioxidant activity related mainly to the presence of phenolic compounds. The sunflower seed cake is rich in phenolic compounds (1 4% of the total mass), being the chlorogenic acid the major constituent. The aim of this study was to evaluate the in vitro application of the phenolic extract obtained from the sunflower seed cake as a retarder of the lipid oxidation reaction in soybean oil and to compare the results with a synthetic antioxidant. For this, the soybean oil, provided from the industry without any addition of antioxidants, was subjected to an accelerated storage test for 17 days at 65 °C. Six samples with different treatments were submitted to the test: control sample, without any addition of antioxidants; 100 ppm of synthetic antioxidant BHT; mixture of 50 ppm of BHT and 50 ppm of phenolic compounds; and 100, 500 and 1200 ppm of phenolic compounds. The phenolic compounds concentration in the extract was expressed in gallic acid equivalents. To evaluate the oxidative changes of the samples, aliquots were collected after 0, 3, 6, 10 and 17 days and analyzed for the peroxide, diene and triene conjugate values. The soybean oil sample initially had a peroxide content of 2.01 ± 0.27 meq of oxygen/kg of oil. On the third day of the treatment, only the samples treated with 100, 500 and 1200 ppm of phenolic compounds showed a considerable oxidation retard compared to the control sample. On the sixth day of the treatment, the samples presented a considerable increase in the peroxide value (higher than 13.57 meq/kg), and the higher the concentration of phenolic compounds, the lower the peroxide value verified. From the tenth day on, the samples had a very high peroxide value (higher than 55.39 meq/kg), where only the sample containing 1200 ppm of phenolic compounds presented significant oxidation retard. The samples containing the phenolic extract were more efficient to avoid the formation of the primary oxidation products, indicating effectiveness to retard the reaction. Similar results were observed for dienes and trienes. Based on the results, phenolic compounds, especially chlorogenic acid (the major phenolic compound of sunflower seed cake), can be considered as a potential partial or even total substitute for synthetic antioxidants.

Keywords: chlorogenic acid, natural antioxidant, vegetables oil deterioration, waste valorization

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Authors: S. Bouafia Chergui, Nihal Oturan, Hussein Khalaf, Mehmet A. Oturan

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The aim of this work was to compare the degradation of a mixture of three cationic dyes by advanced oxidation processes (electro-Fenton, photo-Fenton) in aqueous solution. These processes are based on the in situ production of hydroxyl radical, a highly strong oxidant, which allows the degradation of organic pollutants until their mineralization into CO2 and H2O. Under optimal operating conditions, the evolution of total organic carbon (TOC) and electrical energy efficiency have been investigated for the two processes.

Keywords: photo-fenton, electro-fenton, energy efficiency, water treatment

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Authors: Kimberley Rain Miner, Karl Kreutz, Larry LeBlanc

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During the period of 1950-1970 persistent organic pollutants such as DDT, dioxin and PCB were released in the atmosphere and distributed through precipitation into glaciers throughout the world. Recent abrupt climate change is increasing the melt rate of these glaciers, introducing the toxins to the watershed. Studies have shown the existence of legacy pollutants in glacial ice, but neither the impact nor quantity of these toxins on downstream populations has been assessed. If these pollutants are released at toxic levels it will be necessary to create a mitigation plan to lower their impact on the affected communities.

Keywords: climate change, adaptation, mitigation, risk management

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Authors: Nuray Güy, Mahmut Özacar

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Semiconductor nanoparticles such as TiO₂ and ZnO as photocatalysts are very efficient catalysts for wastewater treatment by the chemical utilization of light energy, which is capable of converting the toxic and nonbiodegradable organic compounds into carbon dioxide and mineral acids. ZnO semiconductor has a wide bandgap energy of 3.37 eV and a relatively large exciton binding Energy (60 meV), thus can absorb only UV light with the wavelength equal to or less than 385 nm. It exhibits low efficiency under visible light illumination due to its wide band gap energy. In order to improve photocatalytic activity of ZnO under visible light, band gap of ZnO may be narrowed by doping such as N, C, S nonmetal ions and coupled two separate semiconductors possessing different energy levels for their corresponding conduction and valence bands. ZnS has a wider band gap (Eg=3.7 eV) than ZnO and generates electron–hole pairs by photoexcitation rapidly. In the present work, N doped ZnO/ZnS nano photocatalysts with visible-light response were synthesized by microwave-hydrothermal method using thiourea as N source. The prepared photocatalysts were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and UV–visible (UV–vis). The photocatalytic activities samples and undoped ZnO have been studied for the degradation of dye, and have also been compared with together.

Keywords: photocatalyst, synthesis, visible light, ZnO/ZnS

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Authors: Angela Justina Kumalaputri

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Indonesia, as a maritime country, has abundant marine living resources yet has not been optimally utilized. So far, we only focusing on fisheries. In the other hand, Indonesia, as the country with the fourth longest coastline, is a very good cultivation place for microalgae. Microalgae can be diversified to many important products, such as food, fuel, pharmaceutical products, functional food, and cosmetics.This research is focusing on the literature study about types of microalgae as sources for functional foods (such as antioxidants), including the contents and the separation methods. The research methods which we use are: (1) Literature study about various microalgaes (2) Literature study about extractions using supercritical fluid of CO₂, which are free from toxic organic solvents, environmentally friendly, and safe for food products. Supercritical fluid extraction using CO₂ (low critical points: temperature at 31.1 oC and pressure at 72.9 bars) could be done at a low temperature which are suitable for temperature labile compounds, low energy, and faster extraction time compared with conventional method of extraction.

Keywords: antioxidants, supercritical fluid extraction, solvent-free extraction, microalgae

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Authors: Tatsanawalai Utarasakul

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Nowadays, green office principles are very broadly initiated in many offices, organizations, as well as in universities. The concepts of green office are composed of seven prominent issues. One of them, physical implementation, is to develop a pleasant atmosphere for staff in the faculty with selected optimum plant species for the office. 50 species from NASA research and other documents were studied for the selection criteria of plants which were appropriate for specific locations in order to reduce indoor air pollutants such as formaldehyde, benzene, and trichloroethylene. For the copy and examination preparation room in which particulate matter and volatile organic compounds can be found, some plants such as peace lily, gerbera daisy, and bamboo palm should be set, which are very effective in treating trichloroethylene. For common rooms and offices where formaldehyde can be found, which is generated from many building materials, bamboo palm, mother-in-law's tongue, peace lily, striped dracaena, cornstalk plant, golden pathos, and green spider plant should be set.

Keywords: indoor plants, indoor air quality, phytoremediation, green office

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Authors: Shweta Verma

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Background: Epilepsy is a chronic non-communicable central nervous system (CNS) disorder which affects a large population of all ages. Different classes of drugs are used for the treatment of this neurological disorder, but due to augmented drug resistance and side effects, these drugs become incompetent. Therefore, we design the synthesis of ten new derivatives of Phenytoin. The moiety of Phenytoin was hybridized with different phenols by using three step approach. The synthesized molecules were then investigated for different physicochemical parameters, such as Log P values using diverse software programs and to predict the potential to cross the blood-brain barrier. Objective: The Phenytoin derivatives were designed, synthesized, and characterized to meet the structural necessities indispensable for antiepileptic activity. Method: Firstly, the chloroacetylation of the 5,5-diphenyl hydantoin was carried out, and then various substituted phenols were added to it. The synthesized compounds were characterized and evaluated for antianxiety activity by elevated plus maze method and antiepileptic activity by using subcutaneous pentylenetetrazole (scPTZ) and maximal electroshock (MES) models and neurotoxicity. Result: The number of derivatives of 5,5-diphenyl hydantoin was developed and optimized. The number of parameters was optimized which reveal that the compound containing chloro group such as C3 and C6 showed imperative potential when compared with the standard drug Diazepam. Other compounds containing nitro and methyl group were also found to possess activity. Conclusion: It was summarized that the new compounds of 5,5-diphenyl hydantoin derivatives were synthesized. The results of the data show that the compound containing chloro group is more potent for CNS activity. The new compounds have the probability of being optimized further to engender new scaffolds to treat various CNS disorders.

Keywords: phenytoin, parameters, CNS activity, blood-brain barrier, Log P, CNS active

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Authors: S. Krustev, V. Angelova, P. Zaprjanova

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Selenium (Se) is an essential micro-nutrient for human and animals but it is highly toxic. Its organic compounds play an important role in biochemistry and nutrition of the cells. Concentration levels of this element in the different regions of the world vary considerably. This study aimed to compare the availability and levels of the Se in some rural areas of the Balkan Peninsula and relationship with the concentrations of other trace elements. For this purpose soil samples and wheat grains from different regions of Bulgaria, Serbia, Nord Macedonia, Romania, and Greece situated far from large industrial centers have been analyzed. The main methods for their determination were the atomic spectral techniques – atomic absorption and plasma atomic emission. As a result of this study, data on microelements levels from the main grain-producing regions of the Balkan Peninsula were determined and systematized. The presented results confirm the low levels of Se in this region: 0.222– 0.962 mg.kg^-1 in soils and 0.001 - 0.005 mg.kg^-1 in wheat grains and require measures to offset the effect of this deficiency.

Keywords: agricultural soils, balkan peninsula, rural areas, selenium

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: A. Shahsavar, Z. Jakub

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Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

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Authors: Marasri Junsi, Sunisa Siripongvutikorn, Chutha Takahashi Yupanqui, Worrapong Usawakesmanee

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Thunbergia laurifolia has been used for folklore medicine purposes and consumed in the form of herbal tea in Thailand since ancient times. To evaluate the bioactive compounds of aqueous leave extract possessed antioxidant and anti-inflammatory activities. The antioxidant activities were examined by total extractable phenolic content (TPC), total extractable flavonoid content (TFC), ABTS radical scavenging, DPPH radical scavenging, FRAP reducing antioxidant power expressed as mg of gallic acid trolox and caffeic acid for the equivalents. Results indicated that the extract had high TPC and antioxidant activities. In addition, the HPLC-DAD analysis of phenolics and flavonoids indicated the presence of caffeic acid and rutin as bioactive compounds. Exposure of cells with the extract using nitric oxide (NO) production in RAW 264.7 murine macrophage cell line induced by lipopolysaccharide (LPS) was significantly reduced NO production and increased cell proliferation. The obtained results demonstrated that the extract contains a high potential to be used as anti-inflammatory and antioxidant substances.

Keywords: Thunbergia laurifolia, anti-inflammatory, antioxidant activities, RAW264.7

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Authors: K. Akutsu, S. Mori, T. Hanashima

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Fluorescent probes are useful for the selective detection of trace amount of ions and biomolecular imaging in living cells. Various kinds of metal ion-selective fluorescent compounds have been developed, and some compounds have been applied as effective metal ion-selective fluorescent probes. However, because competition between the ligand and water molecules for the metal ion constitutes a major contribution to the stability of a complex in aqueous solution, it is difficult to develop a highly sensitive, selective, and stable fluorescent probe in aqueous solution. The micelles, these are formed in the surfactant aqueous solution, provides a unique hydrophobic nano-environment for stabilizing metal-organic complexes in aqueous solution. Therefore, we focused on the unique properties of micelles to develop a new fluorescence analysis system. We have been developed a fluorescence analysis system for Sr(II) by using a Sr(II) fluorescent sensor, N-(2-hydroxy-3-(1H-benzimidazol-2-yl)-phenyl)-1-aza-18-crown-6-ether (BIC), and studied its complexation behavior with Sr(II) in micellar solution. We revealed that the stability constant of Sr(II)-BIC complex was 10 times higher than that in aqueous solution. In addition, its detection limit value was also improved up to 300 times by this system. However, the mechanisms of these phenomena have remained obscure. In this study, we investigated the structure of Sr(II)-BIC complex in aqueous micellar solution by combining use the extended X-ray absorption fine structure (EXAFS) and neutron reflectivity (NR) method to understand the unique properties of the fluorescence analysis system from the view point of structural chemistry. EXAFS and NR experiments were performed on BL-27B at KEK-PF and on BL17 SHARAKU at J-PARC MLF, respectively. The obtained EXAFS spectra and their fitting results indicated that Sr(II) and BIC formed a Sr(18-crown-6-ether)-like complex in aqueous micellar solution. The EXAFS results also indicated that the hydrophilic head group of surfactant molecule was directly coordinated with Sr(II). In addition, the NR results also indicated that Sr(II)-BIC complex would interact with the surface of micelle molecules. Therefore, we concluded that Sr(II), BIC, and surfactant molecule formed a ternary complexes in aqueous micellar solution, and at least, it is clear that the improvement of the stability constant in micellar solution is attributed to the result of the formation of Sr(BIC)(surfactant) complex.

Keywords: micell, fluorescent probe, neutron reflectivity, EXAFS

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Authors: S. B. Kalaghatagi, A. K. Guggari, Pallavi S. Manikashetti

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A field experiment to study the effect of band application of organic manures on growth and yield of pigeon pea was conducted during 2016-17 at Kharif Seed Farm, College of Agriculture, Vijayapura. The experiment was carried out in randomized block design with thirteen treatments viz., T1 to T6 were band application of vermicompost at 0.5, 1.0, 1.5, 2.0, 2.5, 3.0 t ha⁻¹, respectively. The treatments T7 to T12 include band application of sieved FYM at 1, 2, 3, 4, 5 and 6 t ha⁻¹, respectively and were compared with already recommended practice of broadcasting of FYM at 6 t ha⁻¹ (T13); and recommended dose of fertilizer (25:50:0 NPK kg ha⁻¹) was applied commonly to all the treatments. The results revealed that band application of vermicompost (VC) at 3 t ha⁻¹ recorded significantly higher number of pods plant⁻¹ (116), grain weight plant⁻¹ (37.35 g), grain yield (1,647 kg ha⁻¹), stalk yield (2,920 kg ha⁻¹) and harvest index (0.36) and was on par with the band application of VC at 2.0 and 2.5 t ha⁻¹ and sieved FYM at 4.0 and 5.0 t ha⁻¹ as compared to broadcasting of FYM at 6 t ha-1 (99.33, 24.07 g, 1,061 kg ha⁻¹, 2,920 kg ha⁻¹ and 0.36, respectively). Significantly higher net return (Rupees 59,410 ha⁻¹) and benefit cost ratio of 2.92 recorded with band application of VC at 3 t ha⁻¹ over broadcasting of FYM at 6 tonnes per ha (Rupees 25,401 ha⁻¹ and 1.78, respectively). It indicates from the above results that, growing of pigeon pea with band application of VC at 2, 2.5 and 3 t ha⁻¹ and sieved FYM at 4 and 5 t ha⁻¹ leads to saving of 1 tonne of VC and 2 tonnes of FYM per ha.

Keywords: organic manures, rainfed pigeonpea, sieved FYM, vermicompost

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Authors: Afrouz Yousefi, Mohtada Sadrzadeh

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The widespread presence of poly- and perfluoroalkyl substances (PFAS) poses a significant concern due to their ability to accumulate in living organisms and their persistence in the environment, thanks to their robust carbon-fluorine (C-F) bonds, which require substantial energy to break (485 kJ/mol). The prevalence of toxic PFAS compounds can be highly detrimental to ecosystems, wildlife, and human health. Ongoing efforts are dedicated to investigating methods for fully breaking down and eliminating PFAS from the environment. Among the various techniques employed, advanced oxidation processes have shown promise in completely breaking down emerging contaminants in wastewater. However, the drawback lies in the relatively slow reaction rates of these processes and the substantial energy input required, which currently impedes their widespread commercial adoption. We developed a hybrid process, comprising electro-Fenton as an advanced oxidation process and membrane distillation, to simultaneously degrade organic PFAS pollutants and extract pure water from the mixture. In this study, environmentally persistent perfluorooctanoic acid (PFOA), as an emerging contaminant, was used to study the effectiveness of the electro-Fenton/membrane distillation hybrid system. The PFOA degradation studies were conducted in two modes: electro-Fenton and electro-Fenton coupled with membrane distillation. High-performance liquid chromatography with ultraviolet detection (HPLC-UV), ion-chromatography (measuring fluoride ion concentration), total organic carbon (TOC) decay, mineralization current efficiency (MCE), and specific energy consumption (SEC) were evaluated for a single EF and hybrid EF-MD processes. In contrast to a single EF reaction, TOC decay improved significantly in the EF-MD process. Overall, the MCE of hybrid processes surpassed 100% while it remained under 50% for a single EF reaction. Calculations of specific energy consumption (SEC) demonstrated a substantial decrease of nearly one-third in energy usage when integrating the EF reaction with the MD process.

Keywords: water treatment, PFAS, membrane distillation, electro-Fenton, advanced oxidation

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Authors: Olga A. Momot, Boris I. Synzynys, Alla A. Oudalova

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Obninsk is situated in the Kaluga region 100 km southwest of Moscow on the left bank of the Protva River. Several enterprises utilizing nuclear energy are operating in the town. A special attention in the region where radiation-hazardous facilities are located has traditionally been paid to radioactive gas and aerosol releases into the atmosphere; liquid waste discharges into the Protva river and groundwater pollution. Municipal intakes involve 34 wells arranged 15 km apart in a sequence north-south along the foot of the left slope of the Protva river valley. Northern and southern water intakes are upstream and downstream of the town, respectively. They belong to river valley intakes with mixed feeding, i.e. precipitation infiltration is responsible for a smaller part of groundwater, and a greater amount is being formed by overflowing from Protva. Water intakes are maintained by the Protva river runoff, the volume of which depends on the precipitation fallen out and watershed area. Groundwater contamination with tritium was first detected in a sanitary-protective zone of the Institute of Physics and Power Engineering (SRC-IPPE) by Roshydromet researchers when realizing the “Program of radiological monitoring in the territory of nuclear industry enterprises”. A comprehensive survey of the SRC-IPPE’s industrial site and adjacent territories has revealed that research nuclear reactors and accelerators where tritium targets are applied as well as radioactive waste storages could be considered as potential sources of technogenic tritium. All the above sources are located within the sanitary controlled area of intakes. Tritium activity in water of springs and wells near the SRC-IPPE is about 17.4 – 3200 Bq/l. The observed values of tritium activity are below the intervention levels (7600 Bq/l for inorganic compounds and 3300 Bq/l for organically bound tritium). The risk has being assessed to estimate possible effect of considered tritium concentrations on human health. Data on tritium concentrations in pipe-line drinking water were used for calculations. The activity of 3H amounted to 10.6 Bq/l and corresponded to the risk of such water consumption of ~ 3·10-7 year-1. The risk value given in magnitude is close to the individual annual death risk for population living near a NPP – 1.6·10-8 year-1 and at the same time corresponds to the level of tolerable risk (10-6) and falls within “risk optimization”, i.e. in the sphere for planning the economically sound measures on exposure risk reduction. To estimate the chemical risk, physical and chemical analysis was made of waters from all springs and wells near the SRC-IPPE. Chemical risk from groundwater contamination was estimated according to the EPA US guidance. The risk of carcinogenic diseases at a drinking water consumption amounts to 5·10-5. According to the classification accepted the health risk in case of spring water consumption is inadmissible. The compared assessments of risk associated with tritium exposure, on the one hand, and the dangerous chemical (e.g. heavy metals) contamination of Obninsk drinking water, on the other hand, have confirmed that just these chemical pollutants are responsible for health risk.

Keywords: radiation-hazardous facilities, water intakes, tritium, heavy metal, health risk

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Authors: Adesola Orimoloye, Edward Gobina

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Flue gas is the most prevalent source of carbon dioxide off-gas from numerous processes globally. Among the lion's share of this flue gas is the ever - present electric power plant, primarily fuelled by coal, and then secondly, natural gas. The carbon dioxide found in coal fired power plant off gas is among the dirtiest forms of carbon dioxide, even with many of the improvements in the plants; still this will yield sulphur and nitrogen compounds; among other rather nasty compounds and elements; all let to the atmosphere. This presentation will focus on the characterization of carbon dioxide-rich flue gas sources with a view of eventual conversion to chemicals and fuels using novel membrane reactors.

Keywords: Flue gas, carbon dioxide, membrane, catalyst, syngas

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Authors: Pravinchandra Patel

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Sustainable agriculture in sandy loam soil generally faces large constraints due to low water holding and nutrient retention capacity, and accelerated mineralization of soil organic matter. There is need to increase soil organic carbon in the soil for higher crop productivity and soil sustainability. Recently biochar is considered as sixth element and work as a catalyst for increasing crop yield, soil fertility, soil sustainability and mitigation of climate change. Biochar was generated at the Sansoli Farm of Anand Agricultural University, Gujarat, India by pyrolysis at temperatures (250-400°C) in absence of oxygen using slow chemical process (using two kilns) from corn stover (Zea mays, L), cluster bean stover (Cyamopsis tetragonoloba) and Prosopis julifera wood. There were 16 treatments; 4 organic sources (3 biochar; corn stover biochar (MS), cluster bean stover (CB) & Prosopis julifera wood (PJ) and one farmyard manure-FYM) with two rate of application (5 & 10 metric tons/ha), so there were eight treatments of organic sources. Eight organic sources was applied with the recommended dose of fertilizers (RDF) (80-40-0 kg/ha N-P-K) while remaining eight organic sources were kept without RDF. Application of corn stover biochar @ 10 metric tons/ha along with RDF (RDF+MS) increased dry matter (DM) yield, crude protein (CP) yield, chlorophyll content and plant height (at 30 and 60 days after sowing) than CB and PJ biochar and FYM. Nutrient uptake of P, K, Ca, Mg, S and Cu were significantly increased with the application of RDF + corn stover @ 10 metric tons/ha while uptake of N and Mn were significantly increased in RDF + corn stover @ 5 metric tons/ha. It was found that soil application of corn stover biochar @ 10 metric tons/ha along with the recommended dose of chemical fertilizers (RDF+MS ) exhibited the highest impact in obtaining significantly higher dry matter and crude protein yields and larger removal of nutrients from the soil and it also beneficial for built up nutrients in soil. It also showed significantly higher organic carbon content and cation exchange capacity in sandy loam soil. The lower dose of corn stover biochar @ 5 metric tons/ha (RDF+ MS) was also remained the second highest for increasing dry matter and crude protein yields of forage corn crop which ultimately resulted in larger removals of nutrients from the soil. This study highlights the importance of mixing of biochar along with recommended dose of fertilizers on its synergistic effect on sandy loam soil nutrient retention, organic carbon content and water holding capacity hence, the amendment value of biochar in sandy loam soil.

Keywords: biochar, corn yield, plant nutrient, fertility status

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Authors: Zineb Ouahdi

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Spirocyclic compound derivatives, with their unique heterocyclic motifs, serve as a continual source of inspiration in the pursuit of developing potential therapeutic agents. These compounds are diverse in their chemical structures; some have fully saturated skeletons, while others are partially unsaturated. Nevertheless, these compounds share a characteristic feature with natural products - the presence of at least one heteroatom in one of their rings. The inclusion of a C = O dipolarophile in pyridazinones imparts an exciting aspect for 1,3-dipolar cycloaddition reactions, the focal point of our study. Our research has involved a detailed theoretical investigation of the reaction between ethyl (Z)-2-bromo-2-(2-(p-tolyl)hydrazono)acetate and 6-methyl-4,5-dihydropyridazine-3(2H)-one. This has been accomplished using the DFT/B3LYP/6-31g(d,p) method, intending to illuminate the chemical pathway of this reaction. The chemical reactivity theories we used for this purpose included FMO, TS, and local and global indices derived from conceptual DFT. The theoretical framework outlined in this study allowed us to propose a reaction mechanism for cycloaddition reactions. It also enabled the identification of the potential activities of the analyzed compounds (P1, P2, P3, P4, P5, and P6) against the major protease of the coronavirus disease (COVID-19). This was achieved using various computational tools, including AutoDock Tools, Autodock Vina, Autodock 4, and PYRX.

Keywords: MEDT, pyridazin, cycloaddition, FMO, DFT, docking

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Authors: Patrick Mueller, Alan Martin, Justin Stockwell, Robert Goldblatt

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Elevated concentrations of inorganic nitrogen (N) compounds (nitrate, nitrite, and ammonia) are a ubiquitous feature to mine-influenced drainages due to the leaching of blasting residues and use of cyanide in the milling of gold ores. For many mines, the management of N is a focus for environmental protection, therefore understanding the factors controlling the speciation and behavior of N is central to effective decision making. In this paper, the passive attenuation of ammonia and nitrite is described for three northern water bodies (two lakes and a tailings pond) influenced by mining activities. In two of the water bodies, inorganic N compounds originate from explosives residues in mine water and waste rock. The third water body is a decommissioned tailings impoundment, with N compounds largely originating from the breakdown of cyanide compounds used in the processing of gold ores. Empirical observations from water quality monitoring indicate nitrification (the oxidation of ammonia to nitrate) occurs in all three waterbodies, where enrichment of nitrate occurs commensurately with ammonia depletion. The N species conversions in these systems occurred more rapidly than chemical oxidation kinetics permit, indicating that microbial mediated conversion was occurring, despite the cool water temperatures. While nitrification of ammonia and nitrite to nitrate was the primary process, in all three waterbodies nitrite was consistently present at approximately 0.5 to 2.0 % of total N, even following ammonia depletion. The persistence of trace amounts of nitrite under these conditions suggests the co-occurrence denitrification processes in the water column and/or underlying substrates. The implications for N management in mine waters are discussed.

Keywords: explosives, mining, nitrification, water

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Authors: Sara El Mansouria Beghdadi

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Quantitative structure–activity relationship (QSAR) modelling is one of the main computer tools used in medicinal chemistry. Over the past two decades, the incidence of fungal infections has increased due to the development of resistance. In this study, the QSAR was performed on a series of esters of 2-carboxamido-3-(1H-imidazole-1-yl) propanoic acid derivatives. These compounds have showed moderate and very good antifungal activity. The multiple linear regression (MLR) was used to generate the linear 2d-QSAR models. The dataset consists of 115 compounds with their antifungal activity (log MIC) against «Candida albicans» (ATCC SC5314). Descriptors were calculated, and different models were generated using Chemoffice, Avogadro, GaussView software. The selected model was validated. The study suggests that the increase in lipophilicity and the reduction in the electronic character of the substituent in R1, as well as the reduction in the steric hindrance of the substituent in R2 and its aromatic character, supporting the potentiation of the antifungal effect. The results of QSAR could help scientists to propose new compounds with higher antifungal activities intended for immunocompromised patients susceptible to multi-resistant nosocomial infections.

Keywords: quantitative structure–activity relationship, imidazole, antifungal, candida albicans (ATCC SC5314)

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Authors: J. Tomilla Ajayi, Werner E. Van Zyl

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This work presents an overview of the reaction of 2, 4-diferrocenyl-1, 3-dithiadiphosphetane-2, 4-disulfide (Ferrocenyl Lawesson’s reagent) with water to produce the non-symmetric, ferocenyl dithiophosphonic acid respectively in high yields. These acids were readily deprotonated by anhydrous Ammonia to yield the corresponding ammonium salt NH4S2PFcOH. These were complex to Ni (II) in molar ratio 1:1 and 1:2. The resulting complex from the reaction formed same compound with different isomers (Cis and Trans) and also compound with multimetallic coordination. Quality X-ray crystals were formed from THF/Ether. The compounds were characterized by 1H, 31P NMR, and FTIR. Bulk purity were confirmed by either ESI-MS or elemental analysis and The XRD images were obtained using single crystal X-ray crystallographic studies. The electrochemical investigation of the Compounds were carried out using cyclic voltammetry.

Keywords: ferrocenyl, dithiophosphonate, isomer, coordination

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