Prediction of n-octanol-water partition coefficient for polychlorinated biphenyls from theoretical molecular descriptors
نویسندگان
چکیده
منابع مشابه
Molecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls
Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r = 0.9168). The prediction ability of the model was studied through leave-one-out analysis (rcv(loo) = 0.9093) and in tra...
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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 orde...
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The aqueous solubility (logW) and n-octanol/water partition coefficient (logP(OW)) are important properties for pharmacology, toxicology and medicinal chemistry. Based on an understanding of the dissolution process, the frontier orbital interaction model was suggested in the present paper to describe the solvent-solute interactions of organohalogen compounds and a general three-parameter model ...
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ژورنال
عنوان ژورنال: European Journal of Chemistry
سال: 2010
ISSN: 2153-2257,2153-2249
DOI: 10.5155/eurjchem.1.4.266-275.59