TITLE:
DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors
AUTHORS:
Anil Kumar Soni, Pratibha Singh, Vishnu Kumar Sahu
KEYWORDS:
PCBs, QSAR, DFT, Quantum Chemical Descriptors
JOURNAL NAME:
Advances in Biological Chemistry,
Vol.10 No.1,
February
6,
2020
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.