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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。
Imine surfactants are a new class of reversible surfactants. Because of their reversible function of pH and temperature control, they have potential applications in the field of drug delivery. The QSAR properties of imine compounds were calculated with HyperChem. By cluster analysis, one can determine whether an imine compound is a surfactant. Using stepwise regression analysis, we can get the equations that can predict the surface properties. The critical micelle concentration equation of aldehyde group contains two parameters. The van der Waals molecular surface area and refractive index of Grid method, the correlation coefficient of the equation is 0.99992, and the standard deviation is 0.14007. The imine critical micelle concentration equation contains two parameters, the van der Waals molecular surface area of the Grid method, and the polarizability. The correlation coefficient of the equation is 0.99993 and the standard deviation is 0.06169. The hydraulic diameter equation contains two parameters, the solvent-accessible part of the molecular surface area of the Approx method and the solvent-accessible part of the molecular volume of the Grid method. The correlation coefficient of the equation is 1 and the standard deviation is 0.00346. These lay a good foundation for further research on imine surfactants.