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.

     

Alternative approaches to dealing with respondent uncertainty in contingent valuation: a comparative analysis

Several strategies have been proposed to deal with response uncertainty in contingent valuation. One approach, often applied to address issues of hypothetical bias, recodes and/or reweights responses according to stated levels of certainty but so far few analyses compare alternative recoding and reweighting strategies. We explore the choice among alternative strategies that exploit a numerical certainty scale obtained from a follow-up to the payment question in a valuation survey about a whale conservation program. Two novel variations of previously followed approaches perform best on our dataset in terms of the efficiency of estimates. The first one uses an exponential transformation of the numerical certainty scale as a weight in the willingness to pay regression. The other one is based on constructing a continuous willingness to pay variable with the highly certain "yes" and "no" original responses to the payment question as extreme values and with mid-point values that correspond to the original "don't know" responses. We find, though, that the effect of using different treatment strategies on mean willingness to pay is rarely statistically significant and we fail to detect a consistent effect on the efficiency of the estimation regardless of the strategy applied.     

Preparation of magnetic nanocomposite beads and optimizing the conditions for effective removal of U(VI) from aqueous solutions

Magnetic ion-imprinted polymers (IIPs) were prepared by precipitate polymerization and leached with HCl to remove uranium. Their ability to remove hexavalent uranium from wastewater effluents was studied. Batch adsorption studies to determine the optimum conditions of U(VI) removal were conducted at different levels of sample pH, sorbent amount, agitation time, and initial uranium concentration. It was observed that, under optimum conditions (i.e. pH 4, adsorbent amount of 50 mg, 45 min agitation time, and initial U(VI) concentration of 2 mg L^?1), the maximum removal of U(VI) cations was >98% and 80% for the magnetic IIP and the corresponding magnetic non-imprinted polymers (NIP), respectively. Langmuir and Freundlich isotherms were used to describe the adsorption of U(VI) onto magnetic IIP and NIP. The adsorption capacity of U(VI) was determined to be 1.06 and 0.85 mg g^?1 for the two isotherms, respectively. The order of selectivity was found to be U(VI) > Fe(III) > Pb(II). For six cycles of regeneration and reuse, the magnetic polymers maintained their stabilities with only a 4% loss in the extraction efficiency. The average extraction efficiencies of the magnetic polymers for the spiked acid mine drainage and sewage wastewater effluents were 71% and 58% for the magnetic IIP and NIP, respectively. From powder X-ray diffraction analysis, application of the Scherrer equation yielded magnetic nanoparticles of an average mean diameter of 11.9 nm. Thermo-gravimetric analysis revealed that the HCl-leached magnetic polymers had a magnetite residual weight of 5%.     

Development of food-grade antimicrobials of fenugreek oil nanoemulsion—bioactivity and toxicity analysis

Environmental Science and Pollution Research - Antimicrobials of natural origin are proving to be an effective solution to emerging antimicrobial resistance and its physiological side effects....     

Removal of acutely hazardous pharmaceuticals from water using multi-template imprinted polymer adsorbent

Molecularly imprinted polymer adsorbent has been prepared to remove a group of recalcitrant and acutely hazardous (p-type) chemicals from water and wastewaters. The polymer adsorbent exhibited twofold higher adsorption capacity than the commercially used polystyrene divinylbenzene resin (XAD) and powdered activated carbon adsorbents. Higher adsorption capacity of the polymer adsorbent was explained on the basis of high specific surface area formed during molecular imprinting process. Freundlich isotherms drawn showed that the adsorption of p-type chemicals onto polymer adsorbent was kinetically faster than the other reference adsorbents. Matrix effect on adsorption of p-type chemicals was minimal, and also polymer adsorbent was amenable to regeneration by washing with water/methanol (3:1, v/v) solution. The polymer adsorbent was unaltered in its adsorption capacity up to 10 cycles of adsorption and desorption, which will be more desirable in cost reduction of treatment compared with single-time-use activated carbon.     

Soil nitrous oxide emissions following band-incorporation of fertilizer nitrogen and swine manure

Treatment of liquid swine manure (LSM) offers opportunities to improve manure nutrient management. However, N2O fluxes and cumulative emissions resulting from application of treated LSM are not well documented. Nitrous oxide emissions were monitored following band-incorporation of 100 kg N ha(-1) of either mineral fertilizer, raw LSM, or four pretreated LSMs (anaerobic digestion; anaerobic digestion + flocculation: filtration; decantation) at the four-leaf stage of corn (Zea mays L.). In a clay soil, a larger proportion of applied N was lost as N2O with the mineral fertilizer (average of 6.6%) than with LSMs (3.1-5.0%), whereas in a loam soil, the proportion of applied N lost as N2O was lower with the mineral fertilizer (average of 0.4%) than with LSMs (1.2-2.4%). Emissions were related to soil NO3 intensity in the clay soil, whereas they were related to water-extractable organic C in the loam soil. This suggests that N2O production was N limited in the clay soil and C limited in the loam soil, and would explain the interaction found between N sources and soil type. The large N2O emission coefficients measured in many treatments, and the contradicting responses among N sources depending on soil type, indicate that (i) the Intergovernmental Panel on Climate Change (IPCC) default value (1%) may seriously underestimate N2O emissions from fine-textured soils where fertilizer N and manure are band-incorporated, and (ii) site-specific factors, such as drainage conditions and soil properties (e.g., texture, organic matter content), have a differential influence on emissions depending on N source.