Please use this identifier to cite or link to this item: http://dspace.univ-eloued.dz/handle/123456789/7121
Title: Calculation Of Coefficient Of Sharing Octanol-water Of Organic Compounds Using Molecular Descriptors
Authors: Souyei, B.
Keywords: QSPR, Model, Activity coefficient, Infinite dilution, aqueous solution, Molecular descriptors.
Issue Date: 1-Jul-2010
Publisher: University of Eloued جامعة الوادي
Citation: Articale in Journal of fundamental and Applied Sciences Vol. 02 N. 02
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
URI: http://dspace.univ-eloued.dz/handle/123456789/7121
ISSN: 1112-9867
Appears in Collections:vol 02 N 02

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