کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4414553 1307717 2007 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls
چکیده انگلیسی

The logarithmic n-octanol/water partition coefficient (log Kow) 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 log Kow 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 Kow 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 log Kow values. The proposed models gave the following results: the square of correlation coefficient, R2, for the models with one, two and three molecular descriptors was 0.8854, 0.9239 and 0.9285, respectively.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 69, Issue 3, September 2007, Pages 469–478
نویسندگان
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