Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds - Ineris - Institut national de l'environnement industriel et des risques Access content directly
Journal Articles Journal of Hazardous Materials Year : 2012

Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds

Abstract

The European regulation of chemicals named REACH implies the assessment of a large number of substances based on their hazardous properties. However, the complete characterization of physicochemical, toxicological and eco-toxicological properties by experimental means is incompatible with the imposed calendar of REACH. Hence, there is a real need in evaluating the capabilities of alternative methods such as quantitative structure-property relationship (QSPR) models, notably for physico-chemical properties. In the present work, the molecular structures of 50 itroaliphatic compounds were correlated with their impact sensitivities (h50%) using such predictive models. More than 400 olecular descriptors (constitutional, topological, geometrical, quantum chemical) were calculated and linear and multi-linear regressions were performed to find accurate quantitative relationships with experimental impact sensitivities. Considering different sets of descriptors, four predictive models were obtained and two of them were selected for their predictive reliability. To our knowledge, these QSPR models for the impact sensitivity of nitroaliphatic compounds are the first ones being rigorously validated (both internally and externally) with defined applicability domains. They hence follow all OECD principles for regulatory acceptability of QSPRs, allowing possible application in REACH.
Fichier principal
Vignette du fichier
2012-382_post-print.pdf (495.59 Ko) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

ineris-00961786 , version 1 (20-03-2014)

Identifiers

Cite

Vinca Prana, Guillaume Fayet, Patricia Rotureau, Carlo Adamo. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. Journal of Hazardous Materials, 2012, 235-236, pp.169-177. ⟨10.1016/j.jhazmat.2012.07.036⟩. ⟨ineris-00961786⟩
145 View
404 Download

Altmetric

Share

Gmail Facebook X LinkedIn More