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Journal articles

Développement de modèles QSPR pour la prédiction des propriétés d’explosibilité des composés nitroaromatiques

Abstract : The evaluation of condensed chemicals explosibility (risk of explosion) at various operational processes, such as manufacturing, storage, transport or implementation, is based on experimental trials according to international regulatory frameworks. The recent evolution of European regulations on control of chemicals (REACh and CLP regulations) leads to a volume of work inconsistent with a systematic experimental determination of their dangerous properties (feasibility, cost and reasonable times) because more than 140,000 chemicals are subjected to REACh. So, the use of predictive methods (alternative or complementary to experiments) like QSPR approaches (quantitative structure / property relationships) is widely promoted by REACh. New predictive methods have been developed to predict the properties of explosibility of nitroaromatic compounds with an original approach combining QSPR methodology and quantum chemistry tools.
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  • HAL Id : ineris-01869282, version 1



Guillaume Fayet, Patricia Rotureau. Développement de modèles QSPR pour la prédiction des propriétés d’explosibilité des composés nitroaromatiques. Rapport Scientifique INERIS, 2010, 2009-2010, pp.74-76. ⟨ineris-01869282⟩



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