REPOSITORY ABOUT GUIDELINES CITING BLOG

Fayet, G.; Rotureau, P. Development of simple QSPR models for the impact sensitivity of nitramines. J. Loss Prev. Process Ind. 2014, 30, 1–8.

QsarDB Repository

Fayet, G.; Rotureau, P. Development of simple QSPR models for the impact sensitivity of nitramines. J. Loss Prev. Process Ind. 2014, 30, 1–8.

QDB archive DOI: 10.15152/QDB.231   DOWNLOAD

QsarDB content

Property log_h50%: Impact sensitivity [cm]

Eq6: Model for nitramines

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 40 0.876 0.141
Test set external validation 20 0.904 0.101

Citing

When using this QDB archive, please cite (see details) it together with the original article:

Metadata

Show simple item record

dc.date.accessioned 2020-04-30T11:08:34Z
dc.date.available 2020-04-30T11:08:34Z
dc.date.issued 2020-04-30
dc.identifier.uri http://hdl.handle.net/10967/231
dc.identifier.uri http://dx.doi.org/10.15152/QDB.231
dc.description.abstract Quantitative structure–property relationships represent a powerful method alternative to experiments to access the estimation of physico-chemical properties of chemical substances. Such predictions are useful for screening purpose at R&D level. Moreover, this approach is encouraged by the REACH regulation for the collection of data when used cleanly and transparently. The impact sensitivities of 60 nitramine compounds were investigated in a QSPR study following the five principles of validation defined by OECD for the use of models in a regulatory framework. Only constitutional descriptors were employed to achieve QSPR models that could be used without any time consuming preliminary structure calculations at quantum chemical level. To validate models, the original data set was partitioned into a training and validation set. A series of 17 partitions, based on two ratios (40/20 and 45/15) and two division methods (property ranking and random division), were used to achieve this goal. From these partitions, four models exhibiting good predictive power using only constitutional descriptors were highlighted. These models are easier to apply than our previous quantum chemical based model, since they do not need any preliminary calculations.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Fayet, G.; Rotureau, P. Development of simple QSPR models for the impact sensitivity of nitramines. J. Loss Prev. Process Ind. 2014, 30, 1–8.
qdb.property.endpoint 1. Physical Chemical Properties 1.21. Explosive Properties en_US
qdb.descriptor.application Codessa 2.7.16 en_US
qdb.prediction.application Codessa 2.7.16 en_US
bibtex.entry article en_US
bibtex.entry.author Fayet, G.
bibtex.entry.author Rotureau, P.
bibtex.entry.doi 10.1016/j.jlp.2014.04.005 en_US
bibtex.entry.journal J. Loss Prev. Process Ind. en_US
bibtex.entry.month Jul
bibtex.entry.pages 1–8 en_US
bibtex.entry.title Development of simple QSPR models for the impact sensitivity of nitramines en_US
bibtex.entry.volume 30 en_US
bibtex.entry.year 2014
qdb.model.type Regression model (regression) en_US
qdb.model.qmrf Eq6=QMRF en_US


Files in this item

Name Description Format Size View
2014JLPPI1.qdb.zip Model for nitramines application/x-zip 75.47Kb View/Open
QMRF.pdf QMRF PDF 38.78Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show simple item record