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Développement de modèles QSPR pour la prédiction du point d’éclair de mélanges binaires organiques

Abstract : Quantitative structure property relationships (QSPR) are increasingly used for the prediction of physico-chemical properties of pure compounds but only few were developed to predict the properties of mixtures. In this work, a series of existing and new formula were proposed to derive mixture descriptors to develop QSPR models for mixtures. These mixture descriptors were used to model the flash point of a series of 435 organic mixture compositions. Multilinear models were obtained using twelve different mathematical formulas taking into account the linear or non-linear dependences of the flash point with the concentration of each compound. The best model, issued from the newly proposed (x1d1 + x2d2)2 formula, was a four parameter model presenting good prediction capabilities (with a mean absolute error in prediction of 10.3°C) compared to existing predictive methods for both mixtures and pure compounds.
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https://hal-ineris.archives-ouvertes.fr/ineris-01869627
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  • HAL Id : ineris-01869627, version 1

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Guillaume Fayet, Patricia Rotureau. Développement de modèles QSPR pour la prédiction du point d’éclair de mélanges binaires organiques. Rapport Scientifique INERIS, 2016, 2015-2016, pp.48-49. ⟨ineris-01869627⟩

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