Impact and Friction Sensitivity of Reactive Chemicals: From Reproducibility Study to Benchmark Data Set for Modeling

Abstract

Mechanical stress is an important trigger of reactions in chemicals. Historically, the standard testing protocols for impact and friction sensitivity have been developed mainly for energetic materials and explosives. As a result, the structure− mechanical safety data is available for common explosives and is constantly reported for newly synthesized energetic compounds. The present work is motivated by the widely held among practitioners idea of high variability of mechanical sensitivity data, the advancements of new heterocyclic and high-nitrogen chemistry, and clear need in benchmark reference data set for QSPR modeling. We started from literature analysis and have already noted that many chemical papers lack the details required to replicate their findings regarding mechanical sensitivity. Next, we prepared over 100 species that have been previously synthesized and whose sensitivity had been reported by other researchers. The scatter within the literature and present study's results is illustrated and analyzed. Finally, we proposed a data set of 83 chemicals, which have the most reliable mechanical sensitivity data. This benchmark data set is recommended to be used for modeling of mechanical hazards of reactive chemicals. The logics of how this data set can be expanded in future is given; it might involve the collaborative efforts by different groups.

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“…Reaction to mechanical stress is an important chemical property; this study evaluated the reproducibility of stress values reported in the literature . Researchers prepared 100 chemical species, used validated methods to measure their reactions under mechanical stress, and compared these measured values with values previously reported in the literature.…”