Développement de modèles QSPR pour la prédiction des propriétés de tensioactifs dérivés de sucres

Abstract : Substitution of petroleum-based surfactants by biobased alternatives is a promising field of research and applications. Predictive models can help to identify good candidates for such substitution. But, no validated model has been identified for biobased surfactants. In AMPHIPRED project (2013-2016), based on a large dataset of 2626 experimental values, a series of new predictive quantitative structure-property relationships (QSPR) models were developed for four amphiphilic properties of sugar-based surfactants, an important family of biobased surfactants. A series of promising QSPR models were obtained for each property, from models with simple constitutional descriptors favouring easy applications, to quantum chemical based ones providing better predictive power. For the critical micelle concentration (CMC), the surface tension at CMC and the adsorption efficiency, multi-linear regressions were developed, to achieve quantitative predictions. For the Krafft temperature (TK), decision trees enabled qualitative prediction to evidence if TK is higher or lower than room temperature. These models open new perspectives towards in silico design and screening of new bio-based surfactants with target properties as studied in AMPHIFOAM project (2016-2019).
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Théophile Gaudin, Patricia Rotureau, Guillaume Fayet. Développement de modèles QSPR pour la prédiction des propriétés de tensioactifs dérivés de sucres. Rapport Scientifique INERIS, 2017, 2016-2017, pp.50-51. ⟨ineris-01869667⟩

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