Prediction of the thermal decomposition of organic peroxides by validated QSPR models

JOURNAL OF HAZARDOUS MATERIALS

卷:276

Article

Prana, Vinca^1,2  Rotureau, Patricia²  Fayet, Guillaume²  Andre, David³  Hub, Serge³  Vicot, Patricia²  Rao, Li¹  Adamo, Carlo^1,4 

[1] Chim ParisTech CNRS, Inst Rech Chim Paris, F-75005 Paris, France

[2] Inst Natl Environm Ind & Risques INERIS, F-60550 Verneuil En Halatte, France

[3] ARKEMA, F-69493 Pierre Benite, France

[4] Inst Univ France, F-75005 Paris, France

关键词: Thermal stability;    QSPR;    Organic peroxides;    OECD principles;    REACH regulation;   

DOI  :  10.1016/j.jhazmat.2014.05.009

来源: Elsevier

【 摘 要 】

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. (C) 2014 Elsevier B.V. All rights reserved.

【 授权许可】

Free