Abstract：
: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 logK(ow) 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 logK(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.
journal_name
Chemospherejournal_title
Chemosphereauthors
Lü W,Chen Y,Liu M,Chen X,Hu Zdoi
10.1016/j.chemosphere.2007.04.044subject
Has Abstractpub_date
2007-09-01 00:00:00pages
469-78issue
3eissn
0045-6535issn
1879-1298pii
S0045-6535(07)00568-1journal_volume
69pub_type
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