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 |
| _version_ | 1819259406549778432 |
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| author | B. Souyei |
| author_facet | B. Souyei |
| author_sort | B. Souyei |
| collection | DOAJ |
| description | <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> |
| first_indexed | 2024-12-23T19:09:30Z |
| format | Article |
| id | doaj.art-d4fe09fe2bc343f5a4591ff9f64ca8c3 |
| institution | Directory Open Access Journal |
| issn | 1112-9867 |
| language | English |
| last_indexed | 2024-12-23T19:09:30Z |
| publishDate | 2015-08-01 |
| publisher | El Oued University |
| record_format | Article |
| series | Journal of Fundamental and Applied Sciences |
| spelling | doaj.art-d4fe09fe2bc343f5a4591ff9f64ca8c32022-12-21T17:34:31ZengEl Oued UniversityJournal of Fundamental and Applied Sciences1112-98672015-08-012221722410.4314/jfas.v2i2.2124CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORSB. Souyei<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>http://jfas.info/index.php/jfas/article/view/169QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors |
| spellingShingle | B. Souyei CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS Journal of Fundamental and Applied Sciences QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors |
| title | CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS |
| title_full | CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS |
| title_fullStr | CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS |
| title_full_unstemmed | CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS |
| title_short | CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS |
| title_sort | calculation of coefficient of sharing octanol water of organic compounds using molecular descriptors |
| topic | QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors |
| url | http://jfas.info/index.php/jfas/article/view/169 |
| work_keys_str_mv | AT bsouyei calculationofcoefficientofsharingoctanolwateroforganiccompoundsusingmoleculardescriptors |