Estimating the Adsorption Efficiency of Sugar-Based Surfactants From QSPR Models

Author:

Gaudin Théophile1,Rotureau Patricia2,Pezron Isabelle3,Fayet Guillaume2

Affiliation:

1. INERIS / Université de Technologie de Compiègne, Compiègne, France

2. INERIS, Verneuil-en-Halatte, France

3. Université de Technologie de Compiègne, Compiègne, France

Abstract

Adsorption efficiency, measured as the surfactant concentration at which the surface tension of the aqueous solution decreases by 20 mN/m, characterizes their affinity for surfaces and interfaces, which is crucial for a cost-effective use of surfactants. In this article, the first Quantitative Structure-Property Relationship models to predict this efficiency were proposed based on a dataset of 82 diverse sugar-based surfactants and using different types of molecular descriptors. Finally, an easy-to-use model was evidenced with good predictivity assessed on an external validation set. Moreover, it is based on a series of fragment descriptors accounting for the different structural trends affecting the efficiency of sugar-based surfactants. Due to its predictive capabilities and to the structure-property trends it involves, this model opens perspectives to help the design of new sugar-based surfactants, notably to substitute petroleum-based ones.

Publisher

IGI Global

Subject

Geriatrics and Gerontology

Reference63 articles.

1. Abbott, S. (2016). Surfactant Science: Principles and Practice.

2. QSAR prediction of toxicity of nitrobenzenes.;V. K.Agrawal;Bioorganic & Medicinal Chemistry,2001

3. Anbu, S. (2017). Procuring sugar surfactants is a cleaner and greener alternative to synthetic surfactants. Beroe - Industries. Retrieved from https://www.beroeinc.com/article/sugar-surfactants/

4. Surface and Colloid Chemistry of Systems Containing Pure Sugar Surfactant.;R.Aveyard;Langmuir,1998

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