COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
Fahimeh Mohammaei, Esmat Mohammadinasab · Journal of the Chilean Chemical Society · 2018
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 C 1 -C 22 .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, R 2 = 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 (C 1 -C 22 ).