Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds

JOURNAL OF HAZARDOUS MATERIALS

卷:235

Article

Prana, Vinca^1,2  Fayet, Guillaume¹  Rotureau, Patricia¹  Adamo, Carlo² 

[1] Inst Natl Environm Ind & Risques INERIS, F-60550 Verneuil En Halatte, France

[2] Chim ParisTech, CNRS UMR 7575, Lab Electrochim, F-75231 Paris 05, France

关键词: Impact sensitivity;    QSPR;    Nitroaliphatic compounds;    Quantum chemistry;    OECD principles;    REACH regulation;   

DOI  :  10.1016/j.jhazmat.2012.07.036

来源: Elsevier

【 摘 要 】

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 (h(50%)) 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. (C) 2012 Elsevier B.V. All rights reserved.

【 授权许可】

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