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Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs
1School of Environmental Science and Technology, Dalian University of Technology, People's Republic of China. jingwenchen@gsf.de
Chemosphere
|August 22, 2001
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.