QSPR for HLB Values of Nonionic Surfactants Using Two Simple Descriptors

Abstract

By using the quantitative structure-property relationship (QSPR) method, the relationship between the hydrophilic-lipophilic balance (HLB) value and the chemical structure of surfactants were studied for nonionic surfactants of the ethoxylated alcohols and ethoxylated alkylphenols, for which the number of EO groups is less than 20. The obtained best QSPR model contains only two simple descriptors. One is zero order of Kier-Hall index (KH0); the other is the number of oxygen atoms in the hydrophilic group (N _o). The correlation coefficient (R ²) is as high as 0.984. The resulted QSPR model shows a significantly higher accuracy with respect to the effective chain length method.

Keywords:

• Hydrophile-lipophile balance
• nonionic surfactant
• quantitative structure-property relationship

The authors express their deepest gratitude to the National Natural Science Foundation of China (Nos. 20676051, 20573048).

Notes

^a HLB data are obtained by Equation (2). Other HLB data are obtained from ref.^{[ 9 ]}

^b Δ = HLB_cal − HLB. For more information about Equations (5) and (5′), see ref.^{[ 8 ]}