CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS

CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS

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<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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Main Author: B. Souyei
Format: Article
Language:English
Published: El Oued University 2015-08-01
Series:Journal of Fundamental and Applied Sciences
Subjects:
QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors
Online Access:http://jfas.info/index.php/jfas/article/view/169
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spelling doaj-d4fe09fe2bc343f5a4591ff9f64ca8c32020-11-24T22:39:50ZengEl 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
collection DOAJ
language English
format Article
sources DOAJ
author B. Souyei
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
author_facet B. Souyei
author_sort B. Souyei
title 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_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_sort calculation of coefficient of sharing octanol-water of organic compounds using molecular descriptors
publisher El Oued University
series Journal of Fundamental and Applied Sciences
issn 1112-9867
publishDate 2015-08-01
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>
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
_version_ 1725707354671939584

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