Calculation Of Coefficient Of Sharing Octanol-water Of Organic Compounds Using Molecular Descriptors
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Date
2010-07-01
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University of Eloued جامعة الوادي
Abstract
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.
Description
Articale in Journal of fundamental and Applied Sciences Vol. 02 N. 02
Keywords
QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors.
Citation
Articale in Journal of fundamental and Applied Sciences Vol. 02 N. 02