Investigating PCB degradation by indigenous fungal strains isolated from the transformer oil-contaminated site: degradation kinetics, Bayesian network, artificial neural networks, QSAR with DFT, molecular docking, and molecular dynamics simulation.

The widespread prevalence of polychlorinated biphenyls (PCBs) in the environment has raised major concerns due to the associated risks to human health, wildlife, and ecological systems. Here, we investigated the degradation kinetics, Bayesian network (BN), quantitative structure-activity relationship-density functional theory (QSAR-DFT), artificial neural network (ANN), molecular docking (MD), and molecular dynamics stimulation (MS) of PCB biodegradation, i.e., PCB-10, PCB-28, PCB-52, PCB-138, PCB-153, and PCB-180 in the soil system using fungi isolated from the transformer oil-contaminated sites. Results revealed that the efficacy of PCB biodegradation best fits the first-order kinetics (R2 ≥ 0.93). The consortium treatment (29.44-74.49%) exhibited more efficient degradation of PCBs than those of Aspergillus tamarii sp. MN69 (27.09-71.25%), Corynespora cassiicola sp. MN69 (23.76-57.37%), and Corynespora cassiicola sp. MN70 (23.09-54.98%). 3'-Methoxy-2, 4, 4'-trichloro-biphenyl as an intermediate derivative was detected in the fungal consortium treatment. The BN analysis predicted that the biodegradation efficiency of PCBs ranged from 11.6 to 72.9%. The ANN approach showed the importance of chemical descriptors in decreasing order, i.e., LUMO > MW > IP > polarity no. > no. of chlorine > Wiener index > Zagreb index > HOMU > Pogliani index > APE in PCB removal. Furthermore, the QSAR-DFT model between the chemical descriptors and rate constant (log K) exhibited a high fit and good robustness of R2 = 99.12% in predicting ability. The MD and MS analyses showed the lowest binding energy through normal mode analysis (NMA), implying stability in the interactions of the docked complexes. These findings provide crucial insights for devising strategies focused on natural attenuation, holding substantial potential for mitigating PCB contamination within the environment.

Leaching of Clothianidin in Two Different Indian Soils: Effect of Organic Amendment.

Clothianidin is a widely used insecticide under Indian subtropical condition. The objective of this study was to generate residue data which aims to understand leaching potential of clothianidin [(E)-1-(2-chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2- nitroguanidine] through packed soil column. The maximum amount of clothianidin was recovered at 0-5 cm soil depth in both Manipur (67.15%) and Delhi soil (52.0%) under continuous flow condition. Manipur and Delhi soil concentrated maximum residue with or without farm yard manure (FYM) in 0-20 cm soil depth. The effect of varying the amount of water enhanced the distribution of residues in the first 0-5 cm layer. Among the tested soils, residue was detected in the leachate from Delhi soil (0.04 µg/mL). Clothianidin leaching was minimized in soil of Manipur compared to Delhi after incorporation of FYM. As the volume of water increased upto 160 mL, mobility increased and residues moved to lower depth. Clothianidin did not leach out of the 25 cm long soil columns even after percolating water equivalent to 415.42 mm rainfall. Clothianidin is mobile in soil system and mobility can be reduced by organic amendment application.