CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS
<p>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, K<sub>ow </sub>, using molecular descriptors. The correlations are simple...
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| Format: | Article |
| Language: | English |
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El Oued University
2015-08-01
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| Series: | Journal of Fundamental and Applied Sciences |
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| Online Access: | http://jfas.info/index.php/jfas/article/view/169 |
| Summary: | <p>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, K<sub>ow </sub>, 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.</p> |
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| ISSN: | 1112-9867 |