Global and local QSPR models to predict the impact sensitivity of nitro compounds

Abstract : New quantitative structure property relationships (QSPR) were developed to predict accurately the impact sensitivity of nitro compounds from their molecular structures. Such predictive approaches represent good alternative to complete experimental testing in development process or for regulatory issues (e.g. within the European REACH regulation). To achieve highly predictive models, two approaches were used to explore the whole diversity of nitro compounds included in a data set of 161 molecules. In a first step, local models, dedicated to nitramines, nitroaliphatics and nitroaromatics, were proposed. After that, a global model was developed to be applicable for the whole range of the nitro compounds of the data set. In both cases, large series of molecular descriptors were calculated from quantum chemically calculated molecular structures and multilinear regressions were computed to correlate them with experimental impact sensitivities. All proposed models were validated in the perspective of potential regulatory use according to the OECD principles, including internal, external validation and the definition of their applicability domain. So, they could then be used for prediction either separately or in a consensus approach.
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  • HAL Id : ineris-00970939, version 1
  • INERIS : EN-2012-078

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Guillaume Fayet, Patricia Rotureau, Vinca Prana, Carlo Adamo. Global and local QSPR models to predict the impact sensitivity of nitro compounds. AIChE Spring Meeting 2012 & 8. Global Congress on Process Safety (GCPS), Apr 2012, Houston, United States. pp.NC. ⟨ineris-00970939⟩

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