Chemoinformatics for the Safety of Energetic and Reactive Materials at Ineris

Abstract

The characterization of physical hazards of substances is a key information to manage the risks associated to their use, storage and transport. With decades of work in this area, Ineris develops and implements cutting-edge experimental facilities allowing such characterizations at different scales and under various conditions to study all of the dreaded accident scenarios. This review presents the efforts engaged by Ineris more recently in the field of chemoinformatics to develop and use new predictive methods for the anticipation and management of industrials risks associated to energetic and reactive materials as a complement to experiments.An overview of the methods used for the development of Quantitative Structure-Property Relationships for physical hazards are presented and discussed regarding the specificities associated to this class of properties. A review of models developed at Ineris is also provided from the first tentative models on the explosivity of nitro compounds to the successful application to the flammability of organic mixtures. Then, a discussion is proposed on the use of QSPR models. Good practices for robust use for QSPR models are recalled with specific comments related to physical hazards, notably for regulatory purpose. Dissemination and training efforts engaged by Ineris are also presented. The potential offered by these predictive methods in terms of in silico design and for the development of new intrinsically safer technologies in safety-by-design strategies is finally discussed. At last, challenges and perspectives to extend the application of chemoinformatics in the field of safety and in particular for the physical hazards of energetic and reactive substances are proposed.

3-(3,5-Dinitrophenyl)-5-amino-1,2,4-oxadiazole: synthesis, structure and properties of a novel insensitive energetic material

“…[1][2][3][4] Researchers have been making great efforts to obtain novel energetic materials with superior detonation performance and more insensitivity. 5,6 As far as practical applications are concerned, on the one hand, energetic materials need to possess excellent detonation properties; on the other hand, in view of the accidents occurred related to energetic materials, 7,8 the safety of energetic materials is particularly important in the synthesis, transportation, storage, and use of energetic materials, which places certain demands on the sensitivity properties of newly synthesized energetic materials.…”

Approaches to 1,4‐Disubstituted Cubane Derivatives as Energetic Materials: Design, Theoretical Studies and Synthesis

“…Apart from the complexities associated with synthesis, the stability of some of the cubane-derived HEDMs is a matter of concern in terms of large-scale synthesis and long-term storage and use. [16] For example, azidocubanes are thermally as well as highly shock-sensitive and can undergo explosion just by touch, as warned by Eaton et al [17] Therefore, these compounds cannot be stored in solid-state. These are also prone to skeletal rearrangement in solution in the presence of moisture and even with a slight change in pH.…”