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Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.

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Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.

QDB archive DOI: 10.15152/QDB.209   DOWNLOAD

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Property h50_exp: Impact sensitivity [cm]

Compounds: 50 | Models: 0 | Predictions: 0

Property log_h50: Impact sensitivity as log h50% [log(cm)]

Compounds: 50 | Models: 1 | Predictions: 2

Eq.11: Model for nitroaliphatic compounds with constitutional descriptors

Regression model (regression)

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Name Type n

R2

σ

Training set training 34 0.885 0.156
Validation set external validation 16 0.807 0.192

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Title: Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.
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 nitroaliphatic compounds were correlated with their impact sensitivities (h50%) using such predictive models. More than 400 molecular 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.
URI: http://hdl.handle.net/10967/209
http://dx.doi.org/10.15152/QDB.209
Date: 2019-09-27


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