Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 755, Issue 1-3, Pages 137-145Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2005.08.020
Keywords
polychlorinated biphenyls (PCBs); n-octanol/water partition coefficients (Kow); persistent organic pollutants (POPS); quantitative structure-property relationship (QSPR); density functional theory (DFT)
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Optimized calculation of 209 PCBs was carried out at B3LYP/6-31G* level in GAUSSIAN98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, the obtained structural parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients (1g K-ow) of PCBs. The new model achieved in this work contains three variables, polarizability alpha, E-LUMO and E-HOMO, of which r(2) = 0.9484, SD = 0.18, with larger t values. In addition, the variation inflation factors (VIF) of variables in the present model are all less than 5.0, suggesting high accuracy of the 1g K-ow predicting model. And the results of cross-validation test (q(2) = 0.9455) and method validation also showed the model of this study exhibited optimum stability and better predictive power than semiempirical method. (c) 2005 Elsevier B.V. All rights reserved.
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