A novel 3D-QSA2R Model Assisted with a Log-Normalized Method and Its Application in Molecular Modification
Yu Li 1
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The Moe Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing, China
Submission date: 2019-11-10
Final revision date: 2020-01-28
Acceptance date: 2020-01-30
Online publication date: 2020-04-29
Publication date: 2020-06-08
Corresponding author
Yu Li   

North China Electric Power University, 2 Beinong Road, Huilongguan Town, Changping Distri, 102206, Beijing, China
Pol. J. Environ. Stud. 2020;29(5):3675-3682
The long-range migration ability of persistent organic pollutants was characterized by both KOA and PL. It is difficult for a traditional model of 3D-QSAR to capture the relationship between the double activities of pollutants and their structures. To this end, a log-normalized method was employed to treat a given data set (KOA and PL values) to obtain a comprehensive activity (Z) that represents the longrange migration ability of polyhalogenated biphenyls. Then, the relationship between the comprehensive activity of polyhalogenated biphenyls and their structures could be constructed; the proposed model was named the three-dimensional quantitative structure-double-activities relationship (3D-QSA2R) model. Two new PCB-52 molecules with a reduced ability for long-range migration were designed after analyses of the contour maps, with Z values increasing significantly by 30.44-41.30%, and the environmental persistence, bioconcentration and biotoxicity decreased by 3.37-8.99%, 26.86-26.73% and -1.17-3.50%, respectively, compared with those of PCB-52. logKOA and logPL values of the novel modified PCB-52 were predicted as 3.20-4.57% and 74.57-79.19%, respectively, by the EPI database software, and these values showed a consistent increasing trend with the Z values predicted by 3D-QSA2R, indicating that the established 3D-QSA2R could be used to deal with the relationship between the multi-activities of organic pollutants and their structures.
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