Yalkowsky S H, Valvani S C
J Pharm Sci. 1980 Aug;69(8):912-22. doi: 10.1002/jps.2600690814.
On the basis of a semiempirical analysis, an equation was obtained that enables the estimation of the aqueous solubility of either liquid or crystalline organic nonelectrolytes: (see formula in text) where log PC and delta Sf are estimated from the chemical structure and MP is either known or experimentally determined. Analysis of this equation provides a means of assessing the role of crystal structure [as reflected by the melting point (MP) and the entropy of fusion (delta Sf)] and of the activity coefficient [as reflected by the octanol-water partition coefficient (PC)] in controlling the aqueous solubility of a drug. Techniques are also provided for estimating the entropy of fusion of organic compounds.
基于半经验分析，得到了一个方程，该方程能够估算液体或结晶有机非电解质的水溶性：（见文中公式）其中log PC和ΔSf根据化学结构估算，而熔点（MP）已知或通过实验测定。对该方程的分析提供了一种评估晶体结构[由熔点（MP）和熔化熵（ΔSf）反映]以及活度系数[由正辛醇-水分配系数（PC）反映]在控制药物水溶性方面作用的方法。还提供了估算有机化合物熔化熵的技术。
