Estimating the adsorption efficiency of sugar-based surfactants from QSPR models

Théophile Gaudin (1, 2) , Patricia Rotureau (1) , Isabelle Pezron (2) , Guillaume Fayet (1)

1 INERIS - Institut National de l'Environnement Industriel et des Risques
2 TIMR - Transformation Intégrée de la Matière Renouvelable

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.

Domaines: Ingénierie de l'environnement

Théophile Gaudin, Patricia Rotureau, Isabelle Pezron, Guillaume Fayet. Estimating the adsorption efficiency of sugar-based surfactants from QSPR models. International Journal of Quantitative Structure-Property Relationships, 2019, 4 (2), pp.art. 2. ⟨10.4018/IJQSPR.2019040102⟩. ⟨ineris-03319082⟩