Critical micelle concentrations of different classes of surfactants: A quantitative structure property relationship study

The critical micelle concentration (CMC) values of a 49‐surfactant dataset, among them 30 derived from α‐hydroxy acids or from gluconolactone synthesized and characterized in our laboratory, were subjected to Quantitative Structure Property Relationship (QSPR) studies. In this study, a principal component analysis (PCA) was used to compare the behavior of the synthesized surfactants to commercial ones that are used as detergents. The PCA shows the importance of the molecular structure of a surfactant in determining its activity (application field). We found that gluconolactone derivatives exhibited the same activity as those observed for glucopyranoside derivatives. A partial least squares regression was used to build a model that describes the CMC of diverse surfactants as a function of molecular descriptors.