| 辛醇-水分配系数的3种活度系数预测模型的比较研究 |
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| 引用本文： | 朱荣光,陈龙健,练国平,韩鲁佳.辛醇-水分配系数的3种活度系数预测模型的比较研究[J].中国农业大学学报,2010,15(5):115-123. |
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| 作者姓名： | 朱荣光 陈龙健 练国平 韩鲁佳 |
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| 作者单位： | 1. 中国农业大学工学院,北京,100083
2. 英国联合利华研究中心,山布鲁克,贝德福德 |
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| 基金项目： | 联合利华国际合作项目资助(CH-2007-0163) |
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| 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。
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| 关 键 词： | 活度系数 辛醇-水分配系数 UNIFAC 扩展Hansen NRTL-SAC |
| 收稿时间： | 2009/4/2 0:00:00 |
Comparative study of three activity coefficient models forprediction of octanol-water partition coefficient |
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| ZHU Rong-guang,CHEN Long-jian,LIAN Guo-ping and HAN Lu-jia.Comparative study of three activity coefficient models forprediction of octanol-water partition coefficient[J].Journal of China Agricultural University,2010,15(5):115-123. |
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| Authors: | ZHU Rong-guang CHEN Long-jian LIAN Guo-ping and HAN Lu-jia |
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| Affiliation: | ZHU Rong-guang1,CHEN Long-jian1,LIAN Guo-ping2,HAN Lu-jia1(1.College of Engineering,China Agricultural University,Beijing 100083,China,2.Unilever Corporate Research,Sharnbrook,Bedford MK44 1LQ,UK) |
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| 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... |
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| Keywords: | activity coefficient octanol-water partition coefficient UNIFAC model extended Hansen model NRTL-SAC model |
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