基于DFT和分子连接性指数方法研究醇类化合物的水溶解度和分配系数

将DFT方法计算得到的量化参数和分子连接性指数联合应用到60个醇类化合物的溶解度和辛醇/水分配系数的QSPR研究中,分别通过逐步回归得到具有显著统计意义的4个参数和5个参数的QSPR方程.以此4个参数和5个参数分别作为输入参数,采用BPNN,RBFNN方法建立了QSPR预测模型,使用Latin-partition交叉验证方法评价模型的预测能力.BPNN,RBFNN模型对溶解度预测的相关系数分别为0.993和0.994,而对辛醇/水分配系数预测的相关系数分别0.990和0.997,结果令人满意.     

Estimation of the Solubility of Sulfonamides in Aqueous Media from Partition Coefficients and Entropies of Fusion

Semi empirical equation developed by Yalkowsky and Valvani, and another equation extended by Jain and Yalkowsky were used to estimate the aqueous solubility S w , of some sulfonamides using experimental octanol-water partition coefficients P , entropies of fusion j S f , and melting points t m , determined by DSC measurements. The calculated solubilities were compared with those experimentally determined. When experimental j S f and t m were used, the S w calculated values were in good agreement in most cases.