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...
Main Author: | |
---|---|
Format: | Article |
Language: | English |
Published: |
El Oued University
2015-08-01
|
Series: | Journal of Fundamental and Applied Sciences |
Subjects: | |
Online Access: | http://jfas.info/index.php/jfas/article/view/169 |
id |
doaj-d4fe09fe2bc343f5a4591ff9f64ca8c3 |
---|---|
record_format |
Article |
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 |