A quantitative structure-property relationship study for the prediction of critical micelle concentration of nonionic surfactants

Abstract

A quantitative structure-property relationship (QSPR) study was carried out for the prediction of the critical micelle concentration ( cmc) of nonionic surfactants in aqueous solution. The regressed model includes one topological descriptor: the Kier and Hall index of zero order of the hydrophobic segment of the surfactant and two quantum chemical ones: the total energy (or the heat of formation) and the dipole moment of the surfactant molecules. The established general QSPR between the logarithm of the critical micelle concentration (lg cmc) and the descriptors produces relevant coefficients of multiple determination: r 2=0.9948, for both 29 linear alkyl ethoxylates and ten alkyl phenyl polyethylene oxides, and r 2=0.9965 for only the linear alkyl ethoxylates. The latter produces the same results as those based on the well-known Becher's and Ravey's models.