【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—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束浓度能给出稳定可靠的预测结果,其预测结果相关性系数R2(trainingset)=0.9295,平均相对偏差ARD(trainingset)=8.20%,R2(testingset)=0.9257,ARD(testingset)=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.更多还原

【Abstract】 Critical micelle concentration (CMC) is one of the most useful parameters for the characterization of surfactants;thus,CMC 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 CMC 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 2 (square correlation coefficient) value of 0.9295 and an average relative difference (ARD) value of 8.20% for the training set,an R 2 value of 0.9257 and an ARD value of 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 for predicting CMC of surfactants.更多还原