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 log K ow 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 log K ow. The more chlorines in the PCDD/F molecule, the greater the log K ow values.