I found the field of Environmental Sciences & Ecology very interesting. Saw the article A novel 3D-QSA(2)R model assisted with a log-normalized method and its application in molecular modification published in 2020. Recommanded Product: 92-86-4, Reprint Addresses Li, Y (corresponding author), North China Elect Power Univ, Moe Key Lab Resources & Environm Syst Optimizat, Beijing, Peoples R China.. The CAS is 92-86-4. Through research, I have a further understanding and discovery of 4,4′-Dibromobiphenyl
The long-range migration ability of persistent organic pollutants was characterized by both K-OA and P-L. 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 (K-OA and P-L values) to obtain a comprehensive activity (Z) that represents the long-range 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-QSA(2)R) 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. logK(OA) and logP(L) 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-QSA(2)R, indicating that the established 3D-QSA(2)R could be used to deal with the relationship between the multi-activities of organic pollutants and their structures.
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Reference:
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