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Review
. 2010 Mar 8;11(3):1020-1047.
doi: 10.3390/ijms11031020.

A review on progress in QSPR studies for surfactants

Jiwei Hu  1 , Xiaoyi Zhang  2 , Zhengwu Wang  3
Affiliations
Review

A review on progress in QSPR studies for surfactants

Jiwei Hu et al. Int J Mol Sci. .

Abstract

This paper presents a review on recent progress in quantitative structure-property relationship (QSPR) studies of surfactants and applications of various molecular descriptors. QSPR studies on critical micelle concentration (cmc) and surface tension (gamma) of surfactants are introduced. Studies on charge distribution in ionic surfactants by quantum chemical calculations and its effects on the structures and properties of the colloids of surfactants are also reviewed. The trends of QSPR studies on cloud point (for nonionic surfactants), biodegradation potential and some other properties of surfactants are evaluated.

Keywords: QSPR; biodegradation; cloud point; cmc; surface tension; surfactants.

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Figures

Figure 1.
Figure 1.
Representative structures of the seven nonionic surfactant classes used by Huibers et al. to predict the cmc for a series of 77 surfactants [30]: (1) branched alkyl ethoxylates (2) linear alkyl ethoxylates (3) octylphenol ethoxylates (4) alkanediols (5) alkyl mono and disaccharide ether and esters (6a) ethoxylated alkylamines (6b) ethoxylated alkylamides (7a) fluorinated linear alkylethoxylates (7b) fluorinated ethoxylated amides.
Figure 2.
Figure 2.
Representative structures of the anionic surfactants, showing the diversity of the hydrophilic and hydrophobic domains [30].
Figure 3.
Figure 3.
For ionic surfactants, quantum chemical calculations suggest that the charge is distributed throughout the molecule [45].
Figure 4.
Figure 4.
Distribution of charge in selected surfactants between the head group, the α-methylene, and the remaining portion [45].
See this image and copyright information in PMC

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