title: 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 physico-chemical, 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.
authors.affiliation: Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, CNRS UMR-7575, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris Cedex 05, France.
authors.forename: Vinca
authors.initials: V
authors.lastname: Prana
authors.forename: Guillaume
authors.initials: G
authors.lastname: Fayet
authors.forename: Patricia
authors.initials: P
authors.lastname: Rotureau
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo
mesh_terms: D006838:Hydrocarbons / Q000737:chemistry; D016014:Linear Models; D008956:Models, Chemical; D015394:Molecular Structure; D009574:Nitro Compounds / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results
chemical_list: D006838:Hydrocarbons; D009574:Nitro Compounds