COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS

[摘要] 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).

[学科分类] 化学（综合）

[关键词] Octanol-Water Coefficient Partition;MLR Method;Saturated Monocarboxilic Acid.