TY - CONF A1 - Fayet, G. A1 - Wehrstedt, Klaus-Dieter A1 - Knorr, Annett A1 - Rotureau, P. T1 - First models to predict thermal decomposition properties of possible self-reactive substances based on industrial datasets N2 - Self-reactive substances are unstable chemical substances which can easily decompose and may lead to explosion. For this reason, their thermal stability properties are required within regulatory frameworks related to chemicals in order to assess their hazardous properties. Due to the fast development and availability of computers, predictive approaches like QSPR models are increasingly used in the evaluation process of hazardous substances complementary to experiments. In that context, the HAZPRED project (2015-2018) aimed to develop QSPR models to predict physical hazards of substances to fill the lack of knowledge on these hazardous substances quickly. An experimental campaign, based on 50 samples provided by Industrial producers, was carried out on potential self-reactive substances, for which no QSPR model already existed. Their heats of decomposition were characterized using differential scanning calorimetry in homogeneous experimental conditions. QSPR models were derived using the GA-MLR method (using a genetic algorithm and multi-linear regressions) using molecular descriptors calculated by Dragon software based on both 3D molecular structures from density functional theory (DFT) optimizations, to access three-dimensional descriptors, and SMILES codes, favoring the access to simpler models, requiring no preliminary quantum chemical calculations. All models respected the OECD validation guidelines for regulatory acceptability of QSPR models. They were tested by internal and external validation tests and their applicability domains were defined and analyzed. If improved models should be expected with larger database (and a better ratio between size and chemical diversity), these first models already represent a screening tool capable to access early reactive hazards. T2 - 19th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences CY - Online meeting DA - 07.06.2021 KW - QSPR KW - Self-reactive substances KW - Thermal decomposition PY - 2021 AN - OPUS4-53178 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Knorr, Annett A1 - Fayet, G. A1 - Rotureau, P. A1 - Wehrstedt, Klaus-Dieter T1 - Predictive Methods for Determining the Thermal Decomposition Properties of Hazardous Substances N2 - Due to the fast development and availability of computers, predictive approaches are increasingly used in the evaluation process of hazardous substances complementary to experiments. Their use was recommended as alternative to experimental testing by the REACH regulation to complete the lack of knowledge on properties for existing substances that must be registered before 2018 (upon quantities). Among the proposed predictive approaches, Quantitative Structure Property Relationships (QSPR) are powerful methods to predict macroscopic properties from the only molecular structure of substances. In that context, the HAZPRED project (2015-2018, founded by the SAF€RA consortium) aims to develop theoretical models (e.g. QSPR) and small-scale tests to predict complex physico-chemical properties (e.g. thermal stability, explosivity) of hazardous substances to complete the lack of knowledge on these hazardous substances quickly or to understand their decomposition behaviour better. In particular, this contribution will present the work done in this project on the physical hazards of organic peroxides and self-reactive substances: gathering of existing experimental data, new experimental campaigns, review of existing models and proposition of new estimation methods. KW - QSPR KW - HAZPRED KW - Organic peroxides KW - Self-reactive substances PY - 2019 UR - https://www.aidic.it/ DO - https://doi.org/10.3303/CET1977057 SN - 2283-9216 VL - 77 SP - 337 EP - 342 PB - AIDIC CY - Milano AN - OPUS4-51282 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Fayet, G. A1 - Rotureau, P. A1 - Wehrstedt, Klaus-Dieter A1 - Knorr, Annett T1 - Predictive Methods for Determining the Thermal Decomposition Properties of Hazardous Substances N2 - Due to the fast development and availability of computers, predictive approaches are increasingly used in the evaluation process of hazardous substances complementary to experiments. Their use was recommended as alternative to experimental testing by the REACH regulation to complete the lack of knowledge on properties for existing substances that must be registered before 2018 (upon quantities). Among the proposed predictive approaches, Quantitative Structure Property Relationships (QSPR) are powerful methods to predict macroscopic properties from the only molecular structure of substances. In that context, the HAZPRED project (2015-2018, founded by the SAF€RA consortium) aims to develop theoretical models (e.g. QSPR) and small-scale tests to predict complex physico-chemical properties (e.g. thermal stability, explosivity) of hazardous substances to complete the lack of knowledge on these hazardous substances quickly or to understand their decomposition behaviour better. In particular, this contribution will present the work done in this project on the physical hazards of organic peroxides and self-reactive substances: gathering of existing experimental data, new experimental campaigns, review of existing models and proposition of new estimation methods. T2 - 16th International Symposium on Loss Prevention and Safety Promotion in the Process Industries CY - Delft, The Netherlands DA - 16.06.2019 KW - Self-reactive substances KW - QSPR KW - HAZPRED KW - Organic peroxides PY - 2019 AN - OPUS4-49509 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -