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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Gaudin, Théophile
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (5/5 displayed)
- 2019Estimating the adsorption efficiency of sugar-based surfactants from QSPR modelscitations
- 2017Conformations of n-alkyl-α/β-D-glucopyranoside surfactants : Impact on molecular propertiescitations
- 2016Predictive models for amphiphilic properties of sugar-based surfactants
- 2015Data analysis of sugar-based surfactant properties : towards quantitative structure property relationships
- 2015Mixture descriptors toward the development of Quantitative Structure-Property Relationship models for the flash points of organic mixturescitations
Places of action
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article
Estimating the adsorption efficiency of sugar-based surfactants from QSPR models
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.