QSPR for Nonionic Surfactants

Abstract

A quantitative structure property relationship; QSPR was preformed as a means to predict critical micelle concentration of nonionic surfactants via correlating properties to parameters calculated from molecular structure. Such parameters; molecular weight, M w , hydrophobic‐hydrophilic fragments molecular weight ratio, χ, polarizability, α, partition coefficient, log P, energy of hydration, EH, Van der Waal's surface area, Γ, and dipole moment,μ. Principal component analysis PCA and multiple linear regression technique MLR were performed to examine the relationship between multiple variables of the above parameters and the critical micelle concentration of nonionic surfactants. The results of PCA explain the inter‐relationships between log cmc and different variables. The linear relationship between the selected parameters and the critical micelle concentration was modeled according to the better statistical results. The best regressed model has highest coefficient of determination (R2=0.9889), highest statistical significance (F=391.599), and lowest standard errors (s2=0.2358). The obtained a QSPR model allows estimating of critical micelle concentration for nonionic surfactants using theoretical‐calculated descriptors.