Abstract
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 sulfates 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 capability 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 models. Results indicate that topological characteristics, such as compactness 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.
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Jalali-Heravi, M., Konouz, E. Prediction of critical micelle concentration of some anionic surfactants using multiple regression techniques: A quantitative structure-activity relationship study. J Surfact Deterg 3, 47–52 (2000). https://doi.org/10.1007/s11743-000-0112-5
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DOI: https://doi.org/10.1007/s11743-000-0112-5