A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls

被引:3
作者
Poddar, Arpita [1 ]
Pal, Ranita [2 ]
Rong, Chunying [3 ]
Chattaraj, Pratim Kumar [1 ]
机构
[1] Indian Inst Technol Kharagpur, Dept Chem, Kharagpur 721302, India
[2] Indian Inst Technol Kharagpur, Adv Technol Dev Ctr, Kharagpur 721302, India
[3] Hunan Normal Univ, Coll Chem & Chem Engn, Changsha 410081, Peoples R China
关键词
Quantitative structure-property relationship; Conceptual density functional theory; Information theory; Multilinear regression; POLYCHLORINATED-BIPHENYLS; CHEMICAL-REACTIVITY; FUNCTIONAL THEORY; DENSITY; TOXICITY; ELECTROPHILICITY; DESCRIPTORS; PHILICITY;
D O I
10.1007/s10910-023-01457-9
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Quantitative structure-property relationship (QSPR) of various chlorine substituted biphenyl systems on the basis of linear and multi-linear regression (MLR) analysis is presented in this study. The determination of lipophilicity (log K-OW) of the selected 133 polychlorobiphenyl (PCB) congeners is carried out taking the experimental log K-OW as the dependent variable and the conceptual density functional theory (CDFT) and information theory (IT) based descriptors (global electrophilicity index (omega), its square term (omega(2)), and Shannon entropy (S-S), GBP entropy (S-GBP)) as independent variables. These are used to map the relationship between experimental log K-OW and predicted log K-OW. The best model is obtained using CDFT descriptor (omega) along with IT quantities (S-S, S-GBP) when combined linearly. The results show a very good coefficient of determination value (R-2 = 0.9261) along with a high internal predicting ability (R-CV(2) = 0.9208) which indicates the importance of the mentioned descriptors for the quantitative structure-property analysis of selected PCBs.
引用
收藏
页码:1143 / 1164
页数:22
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