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New QSPR models to predict the amphiphilic properties of sugar based surfactants

Abstract : The French AMPHIPRED project (in partnership with SAS PIVERT) aims to develop new predictive models of theamphiphilic properties of biomass-based surfactants, in order to better anticipate their performances in terms ofdetergency, dispersive power, emulsifying power, etc. It consists in analyzing systematically the amphiphilicproperties of sugar-based surfactants and connecting these properties (describing surface and self-assemblyactivities) [1] to relevant molecular descriptors, using notably quantum chemistry and quantitativestructure-property relationships (QSPR) [2]. This contribution will present the different steps towards thedevelopment of predictive QSPR models for amphiphilic properties of sugar-based surfactants.A large collection of available experimental data was conducted in particular for four selected amphiphilicproperties for sugar-based surfactants: critical micelle concentration (CMC), surface tension at CMC, Kraffttemperature, and efficiency.Existing QSPR models for these properties were collected. Only few models were applicable to sugar basedsurfactants and all of them were related to the CMC. Among them, the most performant model was tested. But,when applied to the sugar-based surfactants of our dataset, large errors were obtained, opening perspectivetowards the development of improved predictive models for this family of surfactants.After preliminary quantum chemical studies to access good representation of the molecular structure of thesurfactants, new QSPR models were proposed and validated for the various target properties of sugar-basedsurfactants, allowing reliable predictions. These models represent powerful tools to guide the selection anddevelop new sugar-based surfactants at lower cost, by avoiding unnecessary testing campaign on non-relevantcandidates, notably in the perspective of the substitution of petroleum-based surfactants.This work was performed, in partnership with the SAS PIVERT, within the framework of the French Institute forthe Energetic Transition (ITE, for "Institut pour la Transition Energétique") PIVERT [3]. It was supported (asPIVERT itself) by the French "Investissement d'Avenir" program under the reference ANR-001-01.
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Submitted on : Friday, August 3, 2018 - 1:18:00 PM
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  • HAL Id : ineris-01853445, version 1



Guillaume Fayet, Théophile Gaudin, Patricia Rotureau, Isabelle Pezron. New QSPR models to predict the amphiphilic properties of sugar based surfactants. International symposium on green chemistry (ISGC 2017), May 2017, La Rochelle, France. ⟨ineris-01853445⟩



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