A simple method for predicting alkane‐water partition coefficients of surfactants,Journal of Surfactants and Detergents

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A simple method for predicting alkane‐water partition coefficients of surfactants
Journal of Surfactants and Detergents ( IF 1.6 ) Pub Date : 2021-08-19 , DOI: 10.1002/jsde.12545
Apostolos A. Sevastos ₁ , Christopher M. Baker ₁ , Philip Taylor ₁

Affiliation

Alkane/water (logP_alk) partitioning systems are gaining relevance in applied surfactant science but there is still a challenge to calculate logP_alk values for surfactants. In this contribution, a simple method of calculating logP_alk at sub-micellar concentrations for a wide range of nonionic surfactants is presented, using a linear combination of octanol/water partition and hydrogen-bonding contribution parameters of surfactants. These two parameters can be easily calculated using many commercial or open-access software packages. The model requires a critical folding chain length factor to account for entropic effects arising from conformational behavior of the ethylene-oxide chain for alcohol ethoxylate surfactants. This observation is substantiated by conducting a conformational lipophilicity study by molecular dynamics simulations of two alkylphenol ethoxylates as model surfactants. Polydispersity is not seen as a major factor in calculating the logP_alk of surfactants. The model is shown to outperform previously published methods and can be applied directly in surfactant research and regulatory submissions when experimental data are not available.

中文翻译：

一种预测表面活性剂烷烃-水分配系数的简单方法

烷烃/水 (logP _{alk ) 分配系统在应用表面活性剂科学中越来越重要，但计算表面活性剂的 logP}_alk值仍然存在挑战。在这个贡献中，一个简单的计算 logP _alk的方法使用辛醇/水分配和表面活性剂的氢键贡献参数的线性组合，提出了在亚胶束浓度下各种非离子表面活性剂的情况。这两个参数可以使用许多商业或开放访问软件包轻松计算。该模型需要一个临界折叠链长度因子来解释由醇乙氧基化物表面活性剂的环氧乙烷链的构象行为引起的熵效应。通过对两种烷基酚聚氧乙烯醚作为模型表面活性剂的分子动力学模拟进行构象亲脂性研究，证实了这一观察结果。多分散性不被视为计算 logP _{alk的主要因素}的表面活性剂。该模型表现出优于以前发布的方法，并且可以在没有实验数据时直接应用于表面活性剂研究和监管提交。

更新日期：2021-08-19

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