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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.
The critical micelle concentration (CMC) of surfactants is a very important material property parameter and CMC plays a key role in the industrial application and bioavailability of surfactants.This work proposes a new topology index-Extended Distance Matrix , A stable structure-activity relationship model was established, and the critical micelle concentration of 175 surfactants was calculated and predicted.The results show that the calculation of the critical micelle concentration based on the structure-activity relationship model established based on the new topological index can be given The stable and reliable prediction results showed that the correlation coefficient R2 (trainingset) = 0.9295, the average relative deviation ARD (trainingset) = 8.20%, R2 (testingset) = 0.9257 and ARD (testingset) = 6.76% The comparison of the results shows that this work has significant improvements in both stability and reliability.