定量结构-性质关系在化合物溶解度预测中的研究进展

doi:10.16085/j.issn.1000-6613.2015.05.005

化工进展 ›› 2015, Vol. 34 ›› Issue (05): 1215-1219.DOI: 10.16085/j.issn.1000-6613.2015.05.005

定量结构-性质关系在化合物溶解度预测中的研究进展

孙飞飞, 雷乐成, 朱京科

浙江大学化学工程与生物工程学院, 生物质化工教育部重点试验室, 浙江杭州 310027

收稿日期:2014-10-09 修回日期:2014-10-27 出版日期:2015-05-05 发布日期:2015-05-05
通讯作者: 朱京科,副教授,硕士生导师.E-mailjingkezhu@zju.edu.cn.
作者简介:孙飞飞(1990—),女,硕士研究生,从事有机物构效关系研究.
基金资助:
国家自然科学基金项目(U1162127).

Research progress of solubility prediction through quantitative structure-property relationship

SUN Feifei, LEI Lecheng, ZHU Jingke

Key Laboratory of Biomass Chemical Engineering of Ministry of Education, School of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, Zhejiang, China

Received:2014-10-09 Revised:2014-10-27 Online:2015-05-05 Published:2015-05-05

摘要/Abstract

摘要： 溶解度是物质十分重要的一种理化性质,其在化工过程、药物和环境等领域的重要性不可忽视.定量结构-性质关系(quantitative structure-property relationship,QSPR)在化合物溶解度预测中得到广泛的应用.本文介绍了QSPR方法建立溶解度预测模型的研究进展,在总结各类分子描述符和构建溶解度预测模型方法的基础上,分别归纳出三类分子描述符(组成描述符、试验参数及理论计算描述符)和建模方法(线性、非线性及两者联合法),并从不同角度分析它们各自所拥有的特点,比较三类建模的优缺点.最后论述了当前溶解度QSPR研究中存在的不足及未来溶解度预测模型的发展趋势,指出溶解度的预测模型精度有待进一步提高,今后应更关注对化合物在不同pH值、温度、溶剂等更复杂情况下的溶解度预测.

关键词: 溶解度, 定量结构-性质关系, 建模, 预测

Abstract: Solubility is one of the major physiochemical properties. The importance of solubility cannot be ignored in chemical processes,drug discovery and environment. This review introduces the latest development of solubility prediction through quantitative structure-property relationship (QSPR) modeling and the ways of molecular description as well. Molecular descriptors are classified as constitutional descriptors,experimental parameters,and theoretical molecular descriptors,and their characteristics are viewed from different aspects. Also,three kinds of modeling methods (linear methods,nonlinear methods,and combination methods) used for solubility prediction are classified and their advantages and disadvantages are summarized. Based on the situation of the present QSPR studies of solubility,new ways are in need to predict solubility in more challenging systems (e.g. solvents at different pH and charged solutes) in the future.

Key words: solubility, quantitative structure-property relationship (QSPR), modeling, prediction

中图分类号:

O645.12

孙飞飞, 雷乐成, 朱京科. 定量结构-性质关系在化合物溶解度预测中的研究进展[J]. 化工进展, 2015, 34(05): 1215-1219.

SUN Feifei, LEI Lecheng, ZHU Jingke. Research progress of solubility prediction through quantitative structure-property relationship[J]. Chemical Industry and Engineering Progree, 2015, 34(05): 1215-1219.

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定量结构-性质关系在化合物溶解度预测中的研究进展

Research progress of solubility prediction through quantitative structure-property relationship

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