物理化学学报 >> 2013, Vol. 29 >> Issue (01): 30-34.doi: 10.3866/PKU.WHXB201210265

理论与计算化学 上一篇    下一篇

多种类表面活性剂临界胶束浓度定量构效关系

朱志臣1, 王强2, 贾青竹2, 汤红梅2, 马沛生3   

  1. 1 天津城市建设学院理学院, 天津 300384;
    2 天津科技大学材料科学与化学工程学院, 天津 300457;
    3 天津大学化工学院, 天津 300072
  • 收稿日期:2012-08-13 修回日期:2012-10-26 发布日期:2012-12-14
  • 通讯作者: 王强 E-mail:wang_q@tust.edu.cn
  • 基金资助:

    国家自然科学基金(20976131, U1162104)及天津科技大学自然科学基金(20050207)资助项目

Quantitative Structure-Property Relationship of the Critical Micelle Concentration of Different Classes of Surfactants

ZHU Zhi-Chen1, WANG Qiang2, JIA Qing-Zhu2, TANG Hong-Mei2, MA Pei-Sheng3   

  1. 1 School of Science, Tianjin Institute of Urban Construction, Tianjin 300384, P. R. China;
    2 School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, P. R. China;
    3 School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China
  • Received:2012-08-13 Revised:2012-10-26 Published:2012-12-14
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20976131, U1162104), and Natural Science Foundation of Tianjin University of Science and Technology, China (20050207).

摘要:

表面活性剂的临界胶束浓度(CMC)是个非常重要的物质特性参数, CMC在研究表面活性剂的工业应用和生物利用方面发挥着关键作用. 本工作提出了一个新的拓扑指数—扩展距离矩阵, 建立了一个稳定的构效关系模型, 并对175种表面活性剂的临界胶束浓度进行了计算预测. 结果表明, 基于新的拓扑指数建立的构效关系模型计算临界胶束浓度能给出稳定可靠的预测结果, 其预测结果相关性系数R2(training set)=0.9295, 相对标准偏差ARD(training set)=8.20%, R2(testing set)=0.9257, ARD(testing set)=6.76%. 与文献中模型预测结果的对比表明, 本工作在稳定性和可靠性上均有显著改善.

关键词: 表面活性剂, 临界胶束浓度, 构效关系, 拓扑指数, 预测

Abstract:

Critical micelle concentration (CMC) is one of the most useful parameters for the characterization of surfactants; thus, CMC plays an important role in the investigation of the surfactants? properties for industrial applications and biological utilizations. The following study presents a stable and accurate structure-property relationship model for the prediction of CMC for a diverse set of 175 surfactants using a new topological index, the extended distance matrix. Research indicates that the new model based on this topological index is very efficient and provides satisfactory results. The high-quality prediction model is evidenced by an R2 (square correlation coefficient) value of 0.9295 and an average relative difference (ARD) value of 8.20% for the training set, an R2 value of 0.9257 and an ARD value of 6.76% for the testing set. Comparison results with reference models demonstrate that this new method based on the topological index results in significant improvements, both in accuracy and stability for predicting CMC of surfactants.

Key words: Surfactant, Critical micelle concentration, Structure-property relationship, Topological index, Prediction

MSC2000: 

  • O641