Estimation of Solid Vapor Pressure of PCDD/Fs by 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, three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to describe the chemical structures of PCDD/Fs. After variable screening by stepwise multiple regression (SMR) technique, the liner relationships between solid vapor pressure (logPS) of PCDD/Fs and 3D-HoVAIF descriptors by partial least square (PLS) regression.The result shows that the 3D-HoVAIF descriptors can be well used to express the quantitative structure-property relationships of PCDD/Fs. Predictive capability of the models has also been demonstrated by leave-one-out cross-validation. Moreover, the estimated values have been presented for those PCDD/Fs which are lack of experimentally data by the optimum model.