Développement de modèles QSPR validés pour la prédiction de la stabilité thermique des peroxydes organiques

Abstract : Organic peroxides are unstable chemicals which can easily decompose and may lead to explosion. Such a process can be characterized by physico-chemical parameters such as heat and temperature of decomposition, whose determination is crucial to manage related hazards. These thermal stability properties are also required within many regulatory frameworks related to chemicals in order to assess their hazardous properties. In this work, performed in the PREDIMOL project, new quantitative structure-property relationship (QSPR) models were developed to predict accurately the thermal stability of organic peroxides from their molecular structure only in compliance with the OECD guidelines for regulatory acceptability of QSPRs. Based on the acquisition of 38 reference experimental data using differential scanning calorimetry apparatus in homogenous experimental conditions, multi-linear models were derived for the prediction of the decomposition heat and of the onset temperature using different types of molecular descriptors. Being rigorously validated, models presented the best performances in terms of fitting, robustness and predictive power and the descriptors used in these models were linked to the peroxide bond whose breaking represents the main decomposition mechanism of organic peroxides. These models will be available soon in a QSAR toolbox for REACH application files to supplement physical trials.
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Guillaume Fayet, Patricia Rotureau. Développement de modèles QSPR validés pour la prédiction de la stabilité thermique des peroxydes organiques. Rapport Scientifique INERIS, 2014, 2013-2014, pp.29-30. ⟨ineris-01869497⟩

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