CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS
A quantitative structure-property relationship (QSPR) study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, Kow , using molecular descriptors. The correlations are simple in application with good accurac...
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| Format: | Article |
| Language: | English |
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El Oued University
2010-12-01
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| Series: | Journal of Fundamental and Applied Sciences |
| Online Access: | http://old.jfas.info/index.php/JFAS/article/view/16-82/pdf |
| Summary: | A quantitative structure-property relationship (QSPR) study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, Kow , using molecular descriptors. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate Kow. Such calculation gives us a model that gives results in remarkable correlation with the descriptors of blocks fragments of the atom-centered and functional groups (R2 = 0.949, δ = 0477) (R2 = 0.926,δ = 0,548) respectively. |
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| ISSN: | 1112-9867 |