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

Abstract

Experimental determination of BCFs is expensive and demanding if performed correctly. Because of this, measuring the BCFs of many thousands of chemical substances that are potential regulatory interest is simply not possible. Hence, prediction of BCFs of the PCBs based on QSAR were made time to time to increase the probability of success and reduce the time and cost in exploring the toxicological and ecological characteristics of molecules. DFT methods are, in general, capable of generating a variety of isolated molecular descriptors as well as local reactivity descriptors quite accurately. In this work, prediction of BCFs of the fifty seven PCBs based on quantum chemical descriptors derived from DFT method using the B88-PW91 GGA energy function with the DZVP basis set have been made. The study concluded that dipole moment and ionization potential are reliable descriptors for correlation of bioconcentration factors of polychlorinated biphenyls with their electronic structures. The resulted QSAR model (r2 = 0.9139,  = 0.8986, k = 2, SE = 0.2668) can be useful for predicting the BCFs of compounds prior to their synthesis.