Vu Van Dat, Lam Ngoc Thiem, Le Kim Long, Doan Van Phuc, Nguyen Hoang Trang, Nguyen Van Trang

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This article presents the results of the QSAR study of bisphenol A and its analogs. A Molecular-chemical analysis of these substances was performed based on the Density Functional Theory (DFT) within the meta-GGA functional, using the basis sets 6-31+G*. The structure parameters of all the substances as well as their quantum parameters (orbital energies, dipole moment, electron density on atoms) were calculated. The obtained quantum parameters and known observable activities were used as input data for constructing a 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, constructed by the 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.


Bisphenol A, Estrogen, Density Functional Theory, M06 hybridmeta - GGA functional, Quantitative structure – activity relationship, multiple linear regression



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