CAJ | 학술논문

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(training set)=0.9295,平均相对偏差ARD(training set)=8.20%, R2(testing set)=0.9257, ARD(testing set)=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.
표면활성제적림계효속농도(CMC)시개비상중요적물질특성삼수, CMC재연구표면활성제적공업응용화생물이용방면발휘착관건작용.본공작제출료일개신적탁복지수—확전거리구진,건립료일개은정적구효관계모형,병대175충표면활성제적림계효속농도진행료계산예측.결과표명,기우신적탁복지수건립적구효관계모형계산림계효속농도능급출은정가고적예측결과,기예측결과상관성계수R2(training set)=0.9295,평균상대편차ARD(training set)=8.20%, R2(testing set)=0.9257, ARD(testing set)=6.76%.여문헌중모형예측결과적대비표명,본공작재은정성화가고성상균유현저개선.
Critical micel e 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 fol owing 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 R2 (square correlation coefficient) value of 0.9295 and an average relative difference (ARD) value of 8.20% for the training set, an R2 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.