Estimation of the physicochemical properties of PCDD/Fs using three-dimensional holographic vector of atomic interaction field

Abstract

Polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) are a group of important persistent organic pollutants. In the present study, the three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) method is used to describe the chemical structures of PCDD/Fs. After variable screening using a stepwise multiple regression (SMR) technique, the linear relationships among six physicochemical properties of PCDD/Fs and 3D-HoVAIF descriptors are built using a partial least-squares (PLS) regression model. The results show that the 3D-HoVAIF descriptors can be used to express the quantitative structure–property relationships of PCDD/Fs. The predictive capabilities of the models have also been confirmed by leave-one-out cross-validation. The optimum model has been used to estimate values for PCDD/Fs for which no experimental data on physicochemical properties are available. Supplemental materials are available for this article. Go to the publisher's online edition of Journal of Environmental Science and Health: Part A to view the free supplemental file.

Keywords:

• PCDD/Fs
• 3D-HoVAIF
• QSPR
• QSAR

Acknowledgments

This work was financially supported by the Science and Technology Project of Chongqing Municipal Education Commission (KJ111102), the University Innovation Team construction Project of Chongqing Municipal Education Commission (201024).