title: 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.
authors.affiliation: College of Chemistry and Environmental Engineering, Chongqing Three Gorges University, Wanzhou, Chongqing, China.
authors.forename: Kun
authors.initials: K
authors.lastname: Xie
authors.forename: Shu
authors.initials: S
authors.lastname: Qiao
authors.forename: Chuan
authors.initials: C
authors.lastname: Fu
authors.forename: Jun Sheng
authors.initials: JS
authors.lastname: Qi
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D000818:Animals; D001572:Benzofurans / Q000737:chemistry*; D000072338:Dibenzofurans, Polychlorinated; D004785:Environmental Pollutants / Q000737:chemistry*; D006696:Holography / Q000379:methods; D008055:Lipids / Q000737:chemistry; D008962:Models, Theoretical; D011036:Poecilia / Q000378:metabolism; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D055548:Vapor Pressure; D014867:Water / Q000737:chemistry
chemical_list: D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D004785:Environmental Pollutants; D008055:Lipids; D000072317:Polychlorinated Dibenzodioxins; D014867:Water; D020003:1-Octanol