【摘要】 为预测溶质在复杂溶液系统间的分配系数,在考虑溶质辛醇-水分配系数(Kow)实验值和计算值的基础上,共选定63种溶质作为验证集,由Kow对UNIFAC、扩展Hansen和NRTL-SAC 3种活度系数模型进行初步验证和比较研究。结果表明:验证集溶质的Kow实验值的对数值与采用3种模型获得的计算值之间的预测标准误差SEE分别为0.827、1.063和0.617,决定系数R2分别为0.662、0.734和0.868;NRTL-SAC获得的预测精度最高,UNIFAC次之,扩展Hansen的预测精度最低。NRTL-SAC计算过程简单且精度高,能够比较准确地预测溶质的辛醇-水分配系数;UNIFAC适用于预测功能组-组之间参数已经确定的溶质的辛醇-水分配系数;扩展Hansen模型的计算值与实验值之间存在正偏差。更多还原

【Abstract】 In order to predict solute partition coefficients between complex solution systems,in consideration of the existence of experimental and calculated values of solute octanol-water partition coefficient(Kow),three activity coefficient models,UNIFAC model,extended Hansen model and NRTL-SAC model,were used respectively to carry out preliminary validation and comparison for 63 kinds of selected solutes in this study.The values of standard errors of the estimate(SEE) between the logarithmical values of solute Kow from the experiments and the calculated ones from the three methods were 0.827,1.063 and 0.617,respectively and the values of square correlation coefficient(R2) were 0.662,0.734 and 0.868,respectively.The highest prediction accuracy was obtained from NRTL-SAC model and the lowest one from extended Hansen model.The results show that NRTL-SAC model can be a useful tool in predicting the solute octanol-water partition coefficient with simple calculation process and high precision.UNIFAC model can be applied to predict octanol-water partition coefficient of solutes with fitted functional group-group parameter values.There are positive deviations between experimental and calculated values of octanol-water partition coefficient by extended Hansen model.更多还原