亚胺表面活性剂判别和活性预测  

The imine surfactant discrimination and activity prediction

作　　者：曹俊[1] 张革新[1] 崔正刚[1] 

机构地区：[1]江南大学化学与材料工程学院,食品胶体与生物技术教育部重点实验室,江苏无锡214122

出　　处：《计算机与应用化学》2013年第6期659-662,共4页Computers and Applied Chemistry

摘　　要：亚胺表面活性剂是1类新型的可逆表面活性剂,由于其可以通过调节pH和温度来控制其可逆过程,在药物缓释等领域中有潜在应用价值。用HyperChem计算了亚胺化合物的QSAR性质。通过聚类分析,可以判断某亚胺化合物是否是表面活性剂。利用逐步回归分析,得到了可以预测其表面性质的方程。醛基临界胶束浓度方程包含2个参数,Grid方法的范德华分子表面积,折射率,方程的相关系数为0.99992,标准差为0.14007。亚胺基临界胶束浓度方程包含2个参数,Grid方法的范德华分子表面积,极化率。方程的相关系数为0.99993,标准差为0.06169。水力直径方程包含2个参数,Approx方法的溶剂可接触部分分子表面积,Grid方法的溶剂可接触部分分子体积,方程的相关系数为1,标准差为0.00346。这些为进一步研究亚胺表面活性剂打下良好的基础。The imine surfactant is a new kind of switchable surfactant, the system may be switched between an aggregated, amphiphilic state and a nonaggregated, nonamphiphilic state by a change in pH or temperature, the dynamic nature of the system makes the structure highly interesting candidates for future smart drug-delivery vehicles. The imine QSAR properties were calculated by HyperChem software. By cluster analysis, it was differentiated whether the imine was a surfactant. Based on stepwise multiple regression, the obtained parameters were taken as theoretical descriptors to establish the quantitation structure-property relationship models for predicting surfactant activity. The predicted aldehyde Critical Micelle Concentration model included 2 parameters, namely Surface Area （Grid Van der Waals）, refractivity. The correlation coefficient was 0.99992 and standard deviation was 0.14007. The predicted imine Critical Micelle Concentration model included 2 parameters, namely Surface Area （Grid Van der Waals）, polarizability. The correlation coefficient was 0.99993 and standard deviation was 0.06169.The predicted hydrodynamic diameters model included 2 parameters, namely Surface Area （Approx solvent-accessible）, Volume（Grid solvent-accessible）, The correlation coefficient was 1 and standard deviation was 0.00346. These laid a good foundation for further study of the imine type surfactant.

关 键 词：定量结构性质关系 亚胺 表面活性剂 聚类 逐步回归 

分 类 号：O6-39[理学—化学]