A Quantitative Structure – Activity Relationship Study on the Estrogen Activities of Bisphenol a Analogs using Computational Chemistry Methods and Multiple Linear Regression Technique

Abstract

This article presents the results of the QSAR study of bisphenol A and its analogs. Molecular-chemical analysis of these substances is performed on base of the Density Functional Theory (DFT), using the function 6-31 + G *. The calculation of the characteristic parameters of the structure is given by optimizing molecular structures, vibrational frequencies, the molecular orbital energies with reasonable accuracy. The obtained quantum parameters and known observable activities are used as input data for constructing the QSAR model, using the classical data processing method in statistical mathematics - the multivariable linear regression.
 The constructed model QSAR has R2> 0,9; and . The statistical parameters show that the model, constructing by method of multiple linear regression using the parameters of quantum chemistry can be used as a predictive model of the activity of estrogens for unexplored derivatives and BPA analogs with moderate reliability.
 Keywords
 Bisphenol A, Estrogen, Density Functional Theory, M06 hybridmeta - GGA functional, Quantitative structure – activity relationship, Multiple linear regression
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