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Prédiction des propriétés physico-chimiques dangereuses des substances chimiques : vers l’application des modèles QSPR dans un contexte réglementaire

Abstract : New theoretical methodologies were developed to access robust QSPR models to predict the properties of explosibility of chemicals. Several models dedicated to the prediction of explosibility properties (thermal stability and sensitivity to impact) of nitro compounds were derived following the requirements of OECD for acceptance within the regulatory framework of chemicals (e.g. REACh). To allow their use by industrials and by regulatory instances, they will be integrated into the OECD/ECHA QSAR Toolbox and the JRC QSAR database. Current researches, in the PREDIMOL project, are dedicated to the development of new models for other hazardous physico-chemical properties and other families of compounds (organic peroxides and amines).
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https://hal-ineris.archives-ouvertes.fr/ineris-01869418
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  • HAL Id : ineris-01869418, version 1

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Guillaume Fayet, Patricia Rotureau. Prédiction des propriétés physico-chimiques dangereuses des substances chimiques : vers l’application des modèles QSPR dans un contexte réglementaire. Rapport Scientifique INERIS, 2012, 2011-2012, pp.32-34. ⟨ineris-01869418⟩

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