Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs.
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.
Chen
J
J
School of Environmental Science and Technology, Dalian University of Technology, People's Republic of China. jingwenchen@gsf.de
Quan
X
X
Yazhi
Z
Z
Yan
Y
Y
Yang
F
F
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
D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D000442:Octanols; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants; D014867:Water