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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (13): 1265-1272. 上一篇    下一篇

研究论文

QSPR方法预测阴离子表面活性剂亲水亲油平衡值

陈美玲1, 王正武*,2, 张革新1, 王文德1, 王仲妮3   

  1. (1江南大学化学与材料工程学院 无锡 214122)
    (2上海交通大学农业与生物学院食品科学与工程系 上海 201101)
    (3山东师范大学化学系 济南 250014)
  • 投稿日期:2006-12-08 修回日期:2007-01-28 发布日期:2007-07-14
  • 通讯作者: 王正武

Prediction on Hydrophile-Lipophile Balance Values of Anionic Sur-factants with QSPR Method

CHEN Mei-Ling1; WANG Zheng-Wu*,2; ZHANG Ge-Xin1; WANG Wen-De1; WANG Zhong-Ni3   

  1. (1 School of Chemistry and Materials Engineering, Southern Yangtze University, Wuxi 214122)
    (2 Department of Food Science & Technology, School of Agriculture and Biol-ogy, Shanghai Jiaotong University, Shanghai 201101)
    (3 Department of Chemis-try, Shandong Normal University, Jinan 250014)
  • Received:2006-12-08 Revised:2007-01-28 Published:2007-07-14
  • Contact: WANG Zheng-Wu

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被引次数

28 | 4

首次使用量子化学描述符, 建立了两种阴离子表面活性剂亲水亲油平衡(HLB)值的定量结构性质关系模型(QSPR). 最佳模型1包括四类不同结构的烷基硫酸盐和烷基磺酸盐46种阴离子表面活性剂, 复相关系数R2＝1.000. 又建立了包含聚氧乙烯、乙酸、丙酸和碳氟等特殊类型不同结构的73种阴离子表面活性剂的最佳模型2, 复相关系数 R2＝0.993.

关键词: 定量结构性质关系, 阴离子表面活性剂, 亲水亲油平衡

The quantitative structure-property relationship (QSPR) models for the hydrophile-lipophile balance (HLB) value of anionic surfactants were established by using the quantum chemical descriptors for the first time. The best multiple linear regression model 1 included 46 anionic surfactants belonging to four series of alkyl sulfates and alkyl sulfonates, with correlation coefficient (R2) being 1.000. The best multiple linear regression model 2 involved 73 structures including polyoxyethylene, acetate, propionate and fluorinated anionic surfactants, with correlation coefficient (R2) being 0.993.

Key words: quantitative structure-property relationship (QSPR), anionic surfactant, hydrophile-lipophile balance (HLB)