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A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls
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A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls
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Journal Article
A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls
2023
Overview
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 (
ω
), its square term (
ω
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 (
ω
) 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
2
CV
= 0.9208) which indicates the importance of the mentioned descriptors for the quantitative structure–property analysis of selected PCBs.
Publisher
Springer International Publishing,Springer Nature B.V
