Evaluation de l'explosibilité des substances chimiques : des approches expérimentales classiques à la prédiction par la chimie quantique et les méthodes statistiques QSPR

Abstract : Evaluation of chemicals explosive properties: from classical experimental methods to predictive methods combining statistical QSPR methodology and quantum chemistry The evaluation of condensed chemicals explosive properties at various operations, such as manufacturing, storage, transport or use, is based on experimental trials according to international regulatory frameworks. The recent evolution of European regulations on control of chemicals (REACH and CLP regulations) leads to a volume of work inconsistent with a systematic experimental determination of their dangerous properties (feasibility, cost and reasonable times) because more than 100,000 chemicals are covered by REACH. So, the use of predictive methods (alternative or complementary to experiments) like QSPR approaches (quantitative structure/property relationships) is widely promoted by REACH. This article presents the experimental methods used up to now to assess explosive properties of chemicals according to well-defined regulatory frameworks and the development of predictive methods for explosive properties of substances with an original approach combining QSPR methodology and quantum chemistry tools.
Document type :
Journal articles
Complete list of metadatas

Cited literature [18 references]  Display  Hide  Download

https://hal-ineris.archives-ouvertes.fr/ineris-00961745
Contributor : Gestionnaire Civs <>
Submitted on : Thursday, March 20, 2014 - 2:56:03 PM
Last modification on : Wednesday, September 28, 2016 - 4:15:32 PM
Long-term archiving on : Friday, June 20, 2014 - 11:30:21 AM

File

2010-021_post-print.pdf
Files produced by the author(s)

Identifiers

  • HAL Id : ineris-00961745, version 1
  • INERIS : EN-2010-021

Collections

Citation

Patricia Rotureau, Guillaume Fayet, Guy Marlair, Christian Michot, Laurent Joubert, et al.. Evaluation de l'explosibilité des substances chimiques : des approches expérimentales classiques à la prédiction par la chimie quantique et les méthodes statistiques QSPR. Actualite Chimique, 2010, pp.51-58. ⟨ineris-00961745⟩

Share

Metrics

Record views

357

Files downloads

1464