To predict critical micelle concentration (cmc) of anionic surfactants in aqueous solution, a quantitative structure-property relationship (QSPR) has been found the descriptors of eight series including 40 anionic surfactants. The best-regressed model includes six descriptors: the Kier & Hall index of zero order KHO of the hydrophobic fragment of the surfactant, the total molecular energy E_T, the heat of molecular formation ΔH_f, the molecular dipole moment D and the energies of frontier molecular orbits E_(LUMO) and E_(HOMO) of the surfactant. The established best general QSPR between lg cmc and the descriptors produces the relevant coefficient of multiple determination high up to 0.9778.

Key words: STRUCTURE AND PROPERTY CORRELATION, MICELLE, SURFACTANTS, FRONTIER ORBITAL THEORY