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

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  • Fahimeh Mohammaei,
  • Esmat Mohammadinasab
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
How to Cite
Mohammaei, F., & Mohammadinasab, E. (2018). COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS. Journal of the Chilean Chemical Society, 63(3). Retrieved from https://jcchems.com/index.php/JCCHEMS/article/view/765

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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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