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How to use QSPR models to help the design and the safety of energetic materials

Abstract : With the increase of performances of computers, predictive methods were developed from years to access the properties of materials. Among these methods, quantitative structure-property relationships (QSPR) allow predictions from the only knowledge of molecular structure of compounds. Of common practice for biological activities under the denomination of QSAR, these models are used notably in drug design as screening tools in the development and selection of new compounds. They gained also interest for regulatory purpose in the context of REACH since they were proposed as alternative methods to reduce experimental testings. Now, the fields of application of these models are extended to a large variety of compounds and notably to energetic materials. The present contribution describes the QSPR approach from the development of the models, following strong validation principles, to their correct use to access reliable predictions. In particular, an overview of existing QSPR models from literature dedicated to energetic materials is proposed and possible uses to help the design and the safety of energetic materials are discussed.
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https://hal-ineris.archives-ouvertes.fr/ineris-01863948
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Submitted on : Wednesday, August 29, 2018 - 11:17:47 AM
Last modification on : Thursday, August 30, 2018 - 1:05:55 AM

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Guillaume Fayet, Patricia Rotureau. How to use QSPR models to help the design and the safety of energetic materials. SHUKLA, M.; BODDU, V.M.; STEEVENS, J.; REDDY, D.; LESZCZYNSKI, J. Energetic Materials. From cradle to grave, Springer, pp.67-90, 2017, 9783319592060. ⟨10.1007/978-3-319-59208-4_3⟩. ⟨ineris-01863948⟩

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