QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes

The safety assessment process of chemicals requires information on their mutagenic potential. The experimental determination of mutagenicity of a large number of chemicals is tedious and time and cost intensive, thus compelling for alternative methods. We have established local and global QSAR models for discriminating low and high mutagenic compounds and predicting their mutagenic activity in a quantitative manner in Salmonella typhimurium (TA) bacterial strains (TA98 and TA100). The decision treeboost (DTB)-based classification QSAR models discriminated among two categories with accuracies of >96% and the regression QSAR models precisely predicted the mutagenic activity of diverse chemicals yielding high correlations (R ²) between the experimental and model-predicted values in the respective training (>0.96) and test (>0.94) sets. The test set root mean squared error (RMSE) and mean absolute error (MAE) values emphasized the usefulness of the developed models for predicting new compounds. Relevant structural features of diverse chemicals that were responsible and influence the mutagenic activity were identified. The applicability domains of the developed models were defined. The developed models can be used as tools for screening new chemicals for their mutagenicity assessment for regulatory purpose.

     

Removal of hexavalent chromium upon interaction with biochar under acidic conditions: mechanistic insights and application

Environmental Science and Pollution Research - Chromium pollution of soil and water is a serious environmental concern due to potential carcinogenicity of hexavalent chromium [Cr(VI)] when...     

Utilization of waste product (tamarind seeds) for the removal of Cr(VI) from aqueous solutions: Equilibrium, kinetics, and regeneration studies

In the present study, an adsorbent was prepared from tamarind seeds and used after activation for the removal of Cr(VI) from aqueous solutions. The tamarind seeds were activated by treating them with concentrated sulfuric acid (98% w/w) at a temperature of 150 °C. The adsorption of Cr(VI) was found to be maximum at low values of initial pH in the range of 1–3. The adsorption process of Cr(VI) was tested with Langmuir, Freundlich, Redlich–Peterson, Koble–Corrigan, Tempkin, Dubinin–Radushkevich and Generalized isotherm models. Application of the Langmuir isotherm to the system yielded a maximum adsorption capacity of 29.7 mg/g at an equilibrium pH value ranging from 1.12 to 1.46. The adsorption process followed second-order kinetics and the corresponding rate constants obtained were 2.605 × 10⁻³, 0.818 × 10⁻³, 0.557 × 10⁻³ and 0.811 × 10⁻³ g/mg min⁻¹ for 50, 200, 300 and 400 mg/L of initial Cr(VI) concentration, respectively. The regenerated activated tamarind seeds showed more than 95% Cr(VI) removal of that obtained using the fresh activated tamarind seeds. A feasible solution is proposed for the disposal of the contaminants (acid and base solutions) containing high concentrations of Cr(VI) obtained during the regeneration (desorption) process.     

Decay profile and metabolic pathways of quinalphos in water, soil and plants

The widespread occurrence of pesticide residues in different agricultural and food commodities has raised concern among the environmentalists and food chemists. In order to keep a proper track of these materials, studies on their decay profiles in the various segments of ecosystem under varying environmental conditions are needed. In view of this, the metabolites of quinalphos in water and soil under controlled conditions and in plants, namely tomato and radish in field conditions have been analysed and possible pathways suggested. In order to follow the decay of the pesticide, an HPLC procedure has been developed. Studies conducted in water at different temperatures, pH and organic content reveal that the persistence of the pesticide decreases with the increase in all the three variables. In the three different types of soils studied, the effect of pH is more or less apparent on a similar line. On an average a faster decay is observed in the case of plants than in water and soil. The decay profiles in all these cases follow first order kinetics. The metabolites were identified by GC-MS. The investigations reflect that degradation occurs through hydrolysis, S-oxidation, dealkylation and thiono-thiol rearrangement. The pathways seem to be complex and different metabolites were observed with the change in the matrix. Quinalphos oxon, O-ethyl-O-quinoxalin-2-yl phosphoric acid, 2-hydroxy quinoxaline and quinoxaline-2-thiol were observed in all the matrices. Results further indicate that the metabolites, 2-hydroxy quinoxaline and oxon, which are more toxic than parent compound, persist for a longer time.     

Magnetic properties of biogenic selenium nanomaterials

Environmental Science and Pollution Research - Bioreduction of selenium oxyanions to elemental selenium is ubiquitous; elucidating the properties of this biogenic elemental selenium (BioSe) is thus...     

Role of UPP pathway in amelioration of diabetes-associated complications

Environmental Science and Pollution Research - Type 2 diabetes (T2D) is one of the most widely spread metabolic disorder also called as “life style” disease. Due to the alarming number...     

Superior photodecomposition of pyrene by metal ion-loaded TiO2 catalyst under UV light irradiation

Background

The photocatalytic degradation of pyrene under UV (125?W Hg-Arc, 10.4?mW/cm²) irradiation of TiO₂ aqueous suspension has been found to be highly improved with the dissolved transition metal ions like Cu²⁺, Fe³⁺, Ag⁺, and Au³⁺, etc. As the reduction potential of these metals lies below the conduction band (CB) position (?0.1?eV) of TiO₂, the photoexcited electron transfer occurs more readily and reduces electron?Chole recombination rate. Therefore, it has a beneficial influence on the photocatalytic ability of TiO₂ because of rapid Fermi energy equilibrium between the CB of TiO₂ and its surface adsorbed metal ions.

Results and discussion

The Fermi level is referred to as the electrochemical potential and plays an important role in the band theory of solids. When metal and semiconductor are in contact, electron migration from photoirradiated semiconductor to the deposited metal occurs at the interface until two Fermi levels equilibrate and enhanced the photocatalytic activity of semiconductor photocatalyst. Ni²⁺ having more negative reduction potential (?0.25?eV) than the CB of TiO₂ imparts negligible co-catalytic activity to TiO₂ photoreaction. It also revealed that loading of Au³⁺ ions displayed higher degradation rate of pyrene than Au photodeposition. Furthermore, when the amount of dissolved Fe⁺³ and Au³⁺ ions gradually increases from 0.1 to 2?wt.%, the pyrene photodecomposition rate also become faster.     

Isolation and characterization of novel phorate-degrading bacterial species from agricultural soil

Based upon 16S rDNA sequence homology, 15 phorate-degrading bacteria isolated from sugarcane field soils by selective enrichment were identified to be different species of Bacillus, Pseudomonas, Brevibacterium, and Staphylococcus. Relative phorate degradation in a mineral salt medium containing phorate (50 μg ml^?1) as sole carbon source established that all the bacterial species could actively degrade more than 97 % phorate during 21 days. Three of these species viz. Bacillus aerophilus strain IMBL 4.1, Brevibacterium frigoritolerans strain IMBL 2.1, and Pseudomonas fulva strain IMBL 5.1 were found to be most active phorate metabolizers, degrading more than 96 % phorate during 2 days and 100 % phorate during 13 days. Qualitative analysis of phorate residues by gas liquid chromatography revealed complete metabolization of phorate without detectable accumulation of any known phorate metabolites. Phorate degradation by these bacterial species did not follow the first-order kinetics except the P. fulva strain IMBL 5.1 with half-life period (t½) ranging between 0.40 and 5.47 days.     

Growing stock and woody biomass assessment in Asola-Bhatti Wildlife Sanctuary,Delhi, India

Biomass is an important entity to understand the capacity of an ecosystem to sequester and accumulate carbon over time. The present study, done in collaboration with the Delhi Forest Department, focused on the estimation of growing stock and the woody biomass in the so-called lungs of Delhi—the Asola-Bhatti Wildlife Sanctuary in northern Aravalli hills. The satellite-derived vegetation strata were field-inventoried using stratified random sampling procedure. Growing stock was calculated for the individual sample plots using field data and species-specific volume equations. Biomass was estimated from the growing stock and the specific gravity of the wood. Among the four vegetation types, viz. Prosopis juliflora, Anogeissus pendula, forest plantation and the scrub, the P. juliflora was found to be the dominant vegetation in the area, covering 23.43 km² of the total area. The study revealed that P. juliflora forest with moderate density had the highest (10.7 m³/ha) while A. pendula forest with moderate density had the lowest (3.6 m³/ha) mean volume. The mean woody biomass was also found to be maximum in P. juliflora forest with moderate density (10.3 t/ha) and lowest in A. pendula forest with moderate density (3.48 t/ha). The total growing stock was estimated to be 20,772.95 m³ while total biomass worked out to be 19,366.83 t. A strong correlation was noticed between the normalized difference vegetation index (NDVI) and the growing stock (R ²?=?0.84)/biomass (R ²?=?0.88). The study demonstrated that growing stock and the biomass of the woody vegetation in Asola-Bhatti Wildlife Sanctuary could be estimated with high accuracy using optical remote sensing data.     

Global warming mitigation potential of biogas plants in India

Biogas technology, besides supplying energy and manure, provides an excellent opportunity for mitigation of greenhouse gas (GHG) emission and reducing global warming through substituting firewood for cooking, kerosene for lighting and cooking and chemical fertilizers. A study was undertaken to calculate (1) global warming mitigation potential (GMP) and thereby earning carbon credit of a family size biogas plant in India, (2) GMP of the existing and target biogas plants in the country and (3) atmospheric pollution reduction by a family size biogas plant. The GMP of a family size biogas plant was 9.7 t CO(2) equiv. year( - 1) and with the current price of US $10 t( - 1) CO(2) equiv., carbon credit of US $97 year( - 1) could be earned from such reduction in greenhouse gas emission under the clean development mechanism (CDM). A family size biogas plant substitutes 316 L of kerosene, 5,535 kg firewood and 4,400 kg cattle dung cake as fuels which will reduce emissions of NOx, SO(2), CO and volatile organic compounds to the atmosphere by 16.4, 11.3, 987.0 and 69.7 kg year( - 1), respectively. Presently 3.83 million biogas plants are operating in the country, which can mitigate global warming by 37 Mt CO(2) equiv. year( - 1). Government of India has a target of installing 12.34 million biogas plants by 2010. This target has a GMP of 120 Mt CO(2) equiv. year( - 1) and US $1,197 million as carbon credit under the CDM. However, if all the collectible cattle dung (225 Mt) produced in the country is used, 51.2 million family size biogas plants can be supported which will have a GMP of 496 Mt of CO(2) equiv. year( - 1) and can earn US $4,968 million as carbon credit. The reduction in global warming should encourage policy makers to promote biogas technology to combat climate change and integration of carbon revenues will help the farmers to develop biogas as a profitable activity.