Multiple linear regression modeling of the critical micelle concentration of alkyltrimethylammonium and alkylpyridinium salts

Abstract

AbstractThe critical micelle concentration (CMC) of a set of 30 alkyltrimethylammonium [RN+(R′)3X−] and alkylpyridinium salts [RN+ΦX−] was related to topological, electronic, and molecular structure parameters using a stepwise regression method. Among different models obtained, two equations were selected as the best and their specifications are given. The statistics for these models together with the crossvalidation results indicate the capability of both models to predict the CMC of cationic surfactants. The results obtained for alkyltrimethylammonium salts indicate that geometric characteristics such as volume of the tail of the molecule, maximum distance between the atoms, and surface area play a major role in micelle formation. However, the simultaneous modeling of the CMC of both alkyltrimethylammonium and alkylpyridinium salts indicates that the topological descriptors of the Balaban and Randic indices and also the electronic parameter of total energy of the molecules are important.