DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Atomic Descriptors

摘要

Atomic charge and density calculated by DFT method at twelve sites of biphenyl skeleton of polychlorinated biphenyls has been used to predict their bioconcentration factors. For prediction of bioconcentration factor, the 3D modeling and geometry optimization of all the compounds have been performed on workspace program of CAChe pro software of Fujitsu using the B88-PW91 GGA energy function with the DZVP basis set. Bioconcentration factor model, derived from partial atomic charges (r~2=0.917, r~2 (cv) = 0.879, s = 0.270) has better predicting power than the model derived from HOMO densities (r~2=0.902, r~2 cv = 0.837, s = 0.307) and can be used to predict bioconcentration factors of a large number of related compounds within limited time without any difficulty. One can also use these DFT-based atomic parameters in developing new methodology for chemical degradation of polychlorinated biphenyls.