title: Prediction of the thermal decomposition of organic peroxides by validated QSPR models.
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, new quantitative structure-property relationships (QSPR) models were developed to predict accurately the thermal stability of organic peroxides from their molecular structure respecting the OECD guidelines for regulatory acceptability of QSPRs. Based on the acquisition of 38 reference experimental data using DSC (differential scanning calorimetry) apparatus in homogenous experimental conditions, multi-linear models were derived for the prediction of the decomposition heat and the onset temperature using different types of molecular descriptors. Models were tested by internal and external validation tests and their applicability domains were defined and analyzed. Being rigorously validated, they 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.
authors.affiliation: Institut de Recherche de Chimie Paris, Chimie ParisTech CNRS, 11 rue P. et M. Curie, Paris 75005, France; Institut National de l'Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, Verneuil-en-Halatte 60550, France.
authors.forename: Vinca
authors.initials: V
authors.lastname: Prana
authors.affiliation: Institut National de l'Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, Verneuil-en-Halatte 60550, France. Electronic address: patricia.rotureau@ineris.fr.
authors.forename: Patricia
authors.initials: P
authors.lastname: Rotureau
authors.affiliation: Institut National de l'Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, Verneuil-en-Halatte 60550, France.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Fayet
authors.affiliation: ARKEMA, rue Henri Moissan, BP63, Pierre Benite 69493, France.
authors.forename: David
authors.initials: D
authors.lastname: André
authors.affiliation: ARKEMA, rue Henri Moissan, BP63, Pierre Benite 69493, France.
authors.forename: Serge
authors.initials: S
authors.lastname: Hub
authors.affiliation: Institut National de l'Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, Verneuil-en-Halatte 60550, France.
authors.forename: Patricia
authors.initials: P
authors.lastname: Vicot
authors.affiliation: Institut de Recherche de Chimie Paris, Chimie ParisTech CNRS, 11 rue P. et M. Curie, Paris 75005, France.
authors.forename: Li
authors.initials: L
authors.lastname: Rao
authors.affiliation: Institut de Recherche de Chimie Paris, Chimie ParisTech CNRS, 11 rue P. et M. Curie, Paris 75005, France; Institut Universitaire de France, 103 Boulevard Saint Michel, Paris F-75005, France.
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
mesh_terms: D010545:Peroxides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013696:Temperature
chemical_list: D010545:Peroxides
keywords: OECD principles; Organic peroxides; QSPR; REACH regulation; Thermal stability