Prediction of Critical Micelle Concentration of Some Anionic Surfactants Using Multiple Regression Techniques: A Quantitative Structure-Activity Relationship Study

摘要

Computer-assisted methods were employed to develop a statistical relationship between molecular-based structural parameters and log critical micelle concentration (CMC) of some anionic surfactants. The CMC of 31 alkyl sul- fates and alkanesulfonates were used for model generation. Among different models, two equations were selected as the best, and their specifications are given. The statistics of these models together with cross-validation results indicate the capa- bility of both models to predict the CMC of anionic surfactants. Three descriptors of Wiener number, reciprocal of the dipole moment, and reciprocal of the Randic index appear in the mod- els. Results indicate that topological characteristics, such as com- pactness and branching of anionic surfactants, play major roles in micelle formation. Polarity of the molecules is also important, but its effect is less than that of topology of the surfactants.