title: Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs.
abstract: Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logKow of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logKow. The more chlorines in the PCDD/F molecule, the greater the logKow values.
authors.affiliation: School of Environmental Science and Technology, Dalian University of Technology, People's Republic of China. jingwenchen@gsf.de
authors.forename: J
authors.initials: J
authors.lastname: Chen
authors.forename: X
authors.initials: X
authors.lastname: Quan
authors.forename: Z
authors.initials: Z
authors.lastname: Yazhi
authors.forename: Y
authors.initials: Y
authors.lastname: Yan
authors.forename: F
authors.initials: F
authors.lastname: Yang
mesh_terms: D001572:Benzofurans / Q000032:analysis / Q000737:chemistry*; D000072338:Dibenzofurans, Polychlorinated; D000442:Octanols / Q000737:chemistry*; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry*; D012989:Soil Pollutants / Q000032:analysis*; D012995:Solubility; D013329:Structure-Activity Relationship; D014867:Water
chemical_list: D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D000442:Octanols; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants; D014867:Water