Journal
CHEMOSPHERE
Volume 44, Issue 6, Pages 1369-1374Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0045-6535(00)00347-7
Keywords
QSPR; PCDD/Fs; octanol/water partitioning coefficients; PLS
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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 logK(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 logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved.
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