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QSPR models to predict hazardous physico-chemical properties of reactive substances for REACH

Abstract : The EU regulation REACH requires the evaluation of physico-chemical properties of a large number of existing substances in order to allow their use before 2018. For reason of time, cost and feasibility at the R&D level, the complete gathering of data solely based on measurements is impossible. Thus, the use of alternative predictive methods was recommended by REACH for the evaluation of properties of substances. In this context, works devoted to the development of QSPR models to predict stability properties of industrial organic peroxides were performed within the French PREDIMOL (molecular modeling prediction of physico-chemical properties of products) project funded by National Research Agency and within a new European project, entitled HAZPRED, financed by the SAF€RA consortium dedicated to industrial safety ( After establishment of an inventory of existing experimental data from literature, additional experiments were performed to develop robust databases. Then, existing models applicable to these compounds were identified and tested. Finally, new QSPR models based on MLR and genetic algorithms were developed leading to the first reliable models for the thermal stability of organic peroxides validated according to the OECD principles for their use into regulatory context. They could be proposed for integration into the ECHA/OECD QSAR Toolbox, as the one proposed for explosibility of nitro compounds that was implemented in the 3.3 version of the Toolbox in December 2014 representing up to now the only included model for hazardous physico-chemical properties. These methods also allow identifying hazards of organic peroxides as early as possible in their development.
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Submitted on : Monday, August 6, 2018 - 3:38:26 PM
Last modification on : Tuesday, August 7, 2018 - 1:08:03 AM


  • HAL Id : ineris-01854241, version 1



Patricia Rotureau, Guillaume Fayet. QSPR models to predict hazardous physico-chemical properties of reactive substances for REACH. 17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.66. ⟨ineris-01854241⟩



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