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Vol. 29 No. 11 (2017): Vol 29 Issue 11

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

https://doi.org/10.14233/ajchem.2017.20839
Anil Kumar Soni
Department of Chemistry, Shia P.G. College, Lucknow-226030, India
Vishnu Kumar Sahu
Department of Chemistry, Maharani Lal Kunwari P.G. College, Balrampur-271 201, India
Sangeeta Sahu
Department of Chemistry, University of Lucknow, Lucknow-226 007, India

Corresponding Author(s) : Sangeeta Sahu

sangeet.chem@gmail.com

Asian Journal of Chemistry, Vol. 29 No. 11 (2017): Vol 29 Issue 11

Abstract

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 (r2 = 0.917, r2CV = 0.879, s = 0.270) has better predicting power than the model derived from HOMO densities (r2 = 0.902, r2CV = 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.

Keywords

Atomic charge Bioconcentration factor DFT HOMO Density Polychlorinated biphenyls
Soni, A. K., Sahu, V. K., & Sahu, S. (2017). DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Atomic Descriptors. Asian Journal of Chemistry, 29(11), 2515–2521. https://doi.org/10.14233/ajchem.2017.20839
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