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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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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Main Author: B. Souyei
Format: Article
Language:English
Published: El Oued University 2010-12-01
Series:Journal of Fundamental and Applied Sciences
Online Access:http://old.jfas.info/index.php/JFAS/article/view/16-82/pdf
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spelling doaj-44995dededf64054b55c44cac6cd876d2020-11-24T23:03:35ZengEl Oued UniversityJournal of Fundamental and Applied Sciences1112-98672010-12-0122217224CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORSB. SouyeiA 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.http://old.jfas.info/index.php/JFAS/article/view/16-82/pdf
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
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 2010-12-01
description 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.
url http://old.jfas.info/index.php/JFAS/article/view/16-82/pdf
work_keys_str_mv AT bsouyei calculationofcoefficientofsharingoctanolwateroforganiccompoundsusingmoleculardescriptors
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