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QSPR Study on the Aqueous Solubility (−lg S ~w~) and n ‐Octanol/Water Partition Coefficients (lg K ~ow~) of Polychlorinated Dibenzo‐ p ‐dioxins (PCDDs) by Guo‐Ying Yang; Jing Yu; Zun‐Yao Wang; Xiao‐Lan Zeng; Xue‐Hai Ju is a Chemistry article available to read on EtoBox.

What is QSPR Study on the Aqueous Solubility (−lg S ~w~) and n ‐Octanol/Water Partition Coefficients (lg K ~ow~) of Polychlorinated Dibenzo‐ p ‐dioxins (PCDDs) about?

## Abstract Optimized calculation of 75 Polychlorinated Dibenzo‐__p__‐dioxins (PCDDs) and their parent compound DD was carried out at B3LYP/6‐31G\* level with GAUSSIAN 98 program. The structural parameters identified with the Theoretical Linear Solvation Energy Relationship (TLSER) model were employed as theoretical descriptors in the Quantitative Structure–Property Relationship (QSPR) models derived to predict the aqueous solubility (−lg__S__~w~) and __n__‐octanol/water partition coefficients (lg__K__~ow~) of PCDDs. The regression model obtained to predict −lg__S__~w~ contains only one variable: the mean molecular polarizability (__α__). The best fitted equation for the correlation between −lg__S__~w~ and __α__ of 12 PCDDs was −lg__S__~w~=−3.6425+0.0693__α__ with __r__^2^ as 0.9776, Standard Deviation (SD) as 0.30, and suggesting high accuracy of the −lg__S__~w~ predicting model. At the same time, there exists high correlation (__r__^2^=0.8862) between __n__‐octanol/water partition coefficients (lg__K__~ow~) and the mean molecular polarizability (__α__), and the SD is small. The mean molecular polarizability (__α__) is the only theoretical descriptor used in the QSPR model derived

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Author

Guo‐Ying Yang; Jing Yu; Zun‐Yao Wang; Xiao‐Lan Zeng; Xue‐Hai Ju

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 1611-020X)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)