Predictive methods for determining the decomposition properties of hazardous substances : from development to experimental verification (HAZPRED)

Abstract : Due to the fast development and availability of computers, predictive approaches are increasingly used in the evaluation process of hazardous substances complementary to experimental approaches or in a first step of screening of these hazardous properties. Their use was in particular recommended as alternative to experimental testing by the REACH regulation to complete the lack of knowledge on properties for existing substances that have to be registered before 2018 (upon quantities). Among the proposed predictive approaches, Quantitative Structure Property Relationships (QSPR) are powerful methods that allow for the prediction of macroscopic properties from the knowledge of the only molecular structure of substances. Based on robust experimental data dedicated to physico-chemical properties (e.g. flammability, thermal stability, explosivity) of hazardous substances (in particular organic peroxides and self-reactive substances), the project aims to develop theoretical models (e.g. QSPR) and small-scale tests to predict these complex properties in order to quickly complete the lack of knowledge on these hazardous substances or to better understand their decomposition behavior. Assessment of these risks is expected to improve the safety of people and the environment. Indeed, knowledge of the properties of hazardous substances will contribute to the safety of these materials during transport, handling and storage. Furthermore, these alternative methods will be helpful in guiding the research and development of new (hazardous) substances or in order that chemicals become REACH-compliant. The new data will be disseminated to regulators and industry.
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Submitted on : Monday, August 6, 2018 - 3:57:39 PM
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  • HAL Id : ineris-01854332, version 1

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Patricia Rotureau, Guillaume Fayet. Predictive methods for determining the decomposition properties of hazardous substances : from development to experimental verification (HAZPRED). 4. SAFERA Symposium "Emergence of a new collaborative work programme on industrial safety", Apr 2016, Athene, Greece. ⟨ineris-01854332⟩

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