A Method for Calculation of the Aqueous Solubility of Organic Compounds by Using New Fragment Solubility Constants

概要

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For the calculation of the aqueous solubility of organic compounds, we defined new fragment solubility constants (f_s) which were empirically determined on the basis of compiled data from the literature. First, 6 fundamental f_s values were determined from data on 46 liquid alliphatic hydrocarbons. THese f_s values were fixed, and data on 249 liquid aliphatic compounds with diverse functional groups were employed to optimize another 19 f_s values of the groups. Then, 15 f_s values of aromatic compounds were calculated based on the solubility data on 58 aromatic liquids and the aliphatic f_s values.It has been shown that there is a linear relationship between the logarithims of the aqueous solubilities of organic liquids and the octanol-water partition constants (log P), and that the water solubilities can be calculated by using the correlation equation and log P values. The present paper is concerned with a method to calculate the aqueous solubilities of organic liquids simply, directly and more accurately on the basis of f_s values. Furthermore, the calculation of the water solubilities of organic solids was attempted with a correction based on the melting points, in addition to using the f_s values.
社団法人日本薬学会の論文
1986-11-25