Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acids Micellar System.

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TitlePredicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acids Micellar System.
Publication TypeJournal Article
Year of Publication2020
AuthorsTurchi, M, Kognole, AA, Kumar, A, Cai, Q, Lian, G, Mackerell, AD
JournalJ Phys Chem B
Date Published2020 Jan 19
ISSN1520-5207
Abstract

Sodium laureth sulfate (SLES) and fatty acids are common ingredients in many cosmetic products. Understanding how neutral and charged fatty acid compounds partition between micellar and water phases is crucial to achieve the optimal design of the product formulation. In this paper, we first study the formation of mixed SLES and fatty acids micelles using molecular dynamics (MD) simulations. Micelle/water partition coefficients of neutral and charged fatty acids are then calculated using COSMOmic as well as a MD approach based on Potential of Mean Force (PMF) calculations performed using Umbrella Sampling (US). The combined US/PMF approach was performed with both the additive, non-polarizable CHARMM General Force Field (CGenFF) and the classical Drude polarizable force field. The partition coefficients for the neutral solutes are shown to be accurately calculated with the COSMOmic and additive CGenFF US/PMF approaches while only the US/PMF approach with the Drude polarizable force field accurately calculated the experimental partition coefficient of the charged solute. These results indicate the utility of the Drude polarizable force field as a tool for the rational development of mixed micelles.

DOI10.1021/acs.jpcb.9b11199
Alternate JournalJ Phys Chem B
PubMed ID31955574