多种类表面活性剂临界胶束浓度定量构效关系.pdf

物理化学学报( Wuli Huaxue Xuebao)
Acta Phys. -Chim. Sin. 2013, 29(1), 30-34
Januar
Article
doi:10.3866/PKU.WHXB201210265
www.whxb.pku.edu.cn
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
(天津城市建设学院理学院,天津300384;天津科技大学材料科学与化学工程学院,天津300457;
天津大学化工学院,天津300072)
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一扩展距离矩阵,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
系模型计算临界胶朿浓度能给出稳定可靠的预測结果,其预测结果相关性系数F( training set)=0.9295,平均
相对偏差ARD( (training set)=8.20%,R"( 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
中图分类号:O641
Quantitative Structure-property Relationship of the Critical Micelle
Concentration of Different Classes of Surfactants
/ANG Qiang
JIA Qing-zhu' TANG Hong-mei MA Pei-sheng
( School ofscience, Tianin Institute ofurban Construction, Tianjin 300384, P R. China; School of Material Science and
Chemical Engineering, Tianjin University of Science and Technology Tianjin 300457, P R China; School of Chemical
Engineering and Technology, Tianjin University, Tianjin 300072, P R. China
Critical micelle concentration(MC) is one of the most useful parameters for the
characterization of suac ants thus, CM 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 MC 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 R(square correlation coeficient)value of 0.9295 and an average
relative difference(ARD)value of. 20% for the training set, an R value of 0.9257 and an ARD value
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 fo
redicting CMC of surfactants
Key Words: Surfactant; Critical micelle concentration; Structure-property relationship; Topological
idex: Prediction
Received: August 13, 2012; Revised: October 26, 2012; Published on Web: October 26, 2012
ng_g@tust.edu.cn;Tel:+86-22-58088631;+86-13652089933
The project was suported by the National Natual Science Foundation of China(2076131, U1162104), and Natural Science Foundation of Tianjin
University of Science and Technology, China(20050207
国家自然科学基金(20976131,U112104)及天津科技大学自然科学基金(20050207)资助项目
C Editorial office of Acta Physico-chimica Sinica