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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: Impact sensitivity [cm]

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

Eq.11: Model for nitroaliphatic compounds with constitutional descriptors

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 34 0.884 0.157
Validation set external validation 16 0.818 0.187

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dc.date.accessioned 2019-09-27T13:14:29Z
dc.date.available 2019-09-27T13:14:29Z
dc.date.issued 2019-09-27
dc.identifier.uri http://hdl.handle.net/10967/209
dc.identifier.uri http://dx.doi.org/10.15152/QDB.209
dc.description.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.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.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.
qdb.property.endpoint 1. Physical Chemical Properties 1.21. Explosive Properties en_US
qdb.descriptor.application CODESSA PRO 1.0 en_US
qdb.prediction.application CODESSA PRO 1.0 en_US
bibtex.entry article en_US
bibtex.entry.author Prana, V.
bibtex.entry.author Fayet, G.
bibtex.entry.author Rotureau, P.
bibtex.entry.author Adamo, C.
bibtex.entry.doi 10.1016/j.jhazmat.2012.07.036 en_US
bibtex.entry.journal J. Hazard. Mater. en_US
bibtex.entry.month Oct
bibtex.entry.pages 169–177 en_US
bibtex.entry.title Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds en_US
bibtex.entry.volume 235-236 en_US
bibtex.entry.year 2012
qdb.model.type Regression model (regression) en_US
qdb.model.qmrf Eq.11=Eq.11


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