聚氧乙烯类和硫酸盐类表面活性剂HLB值的研究  

3D-QSAR Study on HLB Value of Polyoxyethylene Non-ionic Surfactants and Sulfate Surfactants

作　　者：倪晓婷[1] 范奉艳[1] 黄迎[2] 任天瑞[1] 姚建华[2] 

机构地区：[1]上海师范大学生命与环境科学学院教育部资源化学重点实验室,上海200234 [2]中国科学院上海有机化学研究所,上海200032

出　　处：《世界农药》2014年第1期43-48,共6页World Pesticide

摘　　要：亲水亲油平衡值(Hydrophile/Lipophile Balance,HLB)是表征表面活性剂性质的重要参数。采用比较分子力场分析(comparative molecular field analysis,CoMFA)方法和比较分子相似性指数分析(comparative similarity indices analysis,CoMSIA)方法,研究了30个烷基酚聚氧乙烯醚系列非离子表面活性剂的三维定量结构与pHLB值的关系。建立的CoMFA模型交叉验证系数为0.705,非交叉验证系数为0.805:CoMSIA模型交叉验证系数为0.685,非交叉验证系数为0.813,都有较好的预侧能力。此外,运用多元线性回归方法建立一种预报硫酸盐类表面活性剂HLB的QSPR模型,模型的复相关系数为0.711。所有选取的测试集和训练集的预报结果较为吻合,说明硫酸盐类表面活性剂HLB值QSPR模型具有良好的预报能力和普适性。The HLB （Hydrophile / Lipophile Balance） value is an important parameter to characterize the properties of the surfactants. In this paper, comparative molecular field analysis （CoMFA） and comparative molecular similarity indices analysis （CoMSIA） were performed on 30 alkyl phenol polyoxyethylene ethemon-ionic surfactants to study the relationship between the structure and pHLBvalue（pHLB=-Ig（HLB/Mr））. The established CoMFA modelgives a cross-validatedvalue of 0.705 and a non-cross-validatedvalue of 0.805, the CoMSIA model results ina cross-validatedvalue of 0.685 and a non-cross-validatedvalue0.813.The predictive ability of the models were evaluated using a test set comprised of 6 molecules and the results show that the CoMFA andCoMSIA modelsare able to correctly predict HLB value of the compounds in the test set.The analysis of CoMFA andCoMSIA contour maps provided insight into the possible modification of the molecules for better activity. Thepredictedand experimental pHLB values were well correlated.Multiple linear regression method is used to establishedthe QSPR model （QSPR） to predict hydrophile-lipophile balance （HLB） values of sulfate surfactant. All the results of the test set and the prediction of the selected training set is consistent, indicating the QSPR model of sulfate surfactant has good forecasting capability and universality.

关 键 词：聚氧乙烯类 硫酸盐类 表面活性剂 COMFA COMSIA HLB值 

分 类 号：TQ423[化学工程]