Prediction of the Critical Micelle Concentration of Different Classes of Surfactants Using a New Topological Index

摘要

He critical micelle concentration (CMC) of a surfactant is an extremely useful quantity. A quantitative structure-property relationship (QSPR) study was performed on the CMC of surfactants in this work. The objective of this work was to determine whether more general structure-CMC relationship based solely on one topological index, could be developed through the systematic QSPR approach. Based on the molecular graph, a new topological index, an extended distance matrix, was proposed, from which 16 indices were transformed. The results indicate that our topological index provides very satisfactory results. Our high-quality prediction model is evidenced by a R~2value of 0.92147 and a PRESS value of 11.12989. Also, the comparison results with the ADAPT model and the Molconn model demonstrated that obvious improvement could be obtained with our method, and it is evident that the proposed topological index can be used to predict the CMC for surfactants of diverse chemical structure with a significant degree of confidence.