JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 63 No 3 (2018): Journal of the Chilean Chemical Society
Original Research Papers

COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS

Fahimeh Mohammaei
Department of Chemistry, Arak Branch, Islamic Azad University
Esmat Mohammadinasab
Department of Chemistry, Arak Branch, Islamic Azad University
Published September 12, 2018
Keywords
  • Octanol-Water Coefficient Partition,
  • MLR Method,
  • Saturated Monocarboxilic Acid

Abstract

Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure–property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its structure represented by the structural indices. For example, QSPR methods are applied for the prediction of octanol-water partition coefficient of an organic compound. In this study, the relationship between the octanol/water coefficient partition and molecular descriptors was investigated. Also, the multiple linear-regression method based on QSPR methodology was applied to predict the Log P of saturated mono-carboxylic acids C1-C22. On the other hand, the relation [ Log P = - 0.426 ( Platt ) + 0.190 ( V/ A°3 ) - 0.155 ( Max.P.A/ A°2 ) - 1.914 ( X ) - 1.576 ; N = 22, R2 = 0.995 , F = 917.005, DW=1.391] was generated for selected mono-carboxylic acids. The results of study indicated that the Platt, Randic, Volume and Maximum-Projection-Area descriptors have an important role in predicting the octanol/water coefficient partition of saturated monocarboxylic acids (C1- C22).

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