QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls

The logarithmic n-octanol/water partition coefficient (logK(ow)) is a very important property which concerns water-solubility, bioconcentration factor, toxicity and soil absorption coefficient of organic compounds. Quantitative structure-property relationship (QSPR) model for logKow of 133 polychlorinated biphenyls (PCBs) is analyzed using heuristic method (HM) implemented in CODESSA. In order to indicate the influence of different molecular descriptors on log K-ow values and well understand the important structural factors affecting the experimental values, three multivariable linear models derived from three groups of different molecular descriptors were built. Moreover, each molecular descriptor in these models was discussed to well understand the relationship between molecular structures and their logK(ow) values. The proposed models gave the following results: the square of correlation coefficient, R 2, for the models with one, two and three molecular descriptors was 0.8854, 0.9239 and 0.9285, respectively. (C) 2007 Elsevier Ltd. All rights reserved.