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Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.

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Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.

QDB archive DOI: 10.15152/QDB.110   DOWNLOAD

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Property LogBCF: Fish bioconcentration factor as logBCF

Eq2: Updated validated correlation (2005)

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 179 0.796 0.581
Validation set external validation 59 0.905 0.585

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dc.date.accessioned 2014-02-27T15:56:47Z
dc.date.available 2014-02-27T15:56:47Z
dc.date.issued 2014-02-27
dc.identifier.uri http://hdl.handle.net/10967/110
dc.identifier.uri http://dx.doi.org/10.15152/QDB.110
dc.description.abstract An inspection of an already developed QSAR model is necessary to verify the reproducibility of the model itself, and its present applicability to new chemicals, if a version of calculation software for theoretical molecular descriptors is updated. A QSAR model for bioconcentration in fish, published by the authors and based on 5 molecular descriptors of different typology calculated by an old version of DRAGON software, now needs updating and redevelopment owing to changes in some of the descriptor values in the new version of the same package. Here we propose a new OLS model, mechanistically interpretable, based on structural descriptors of the same typology as the previously published QSAR, highlighting the ability of the Genetic Algorithm to select structural information really related to BCF (Bioconcentration Factor). Model predictivity is still guaranteed by statistical internal and external validations; the chemical domain of applicability, verified by the leverage approach, is very similar to that of our previous model.
dc.publisher Iiris Kahn
dc.rights Attribution 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by/4.0/
dc.title Gramatica, P.; Papa, E. An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors. QSAR Comb. Sci. 2005, 24, 8, 935–960.
qdb.property.endpoint 2. Environmental fate parameters 2.4. Bioconcentration en_US
qdb.descriptor.application DRAGON 5.2 en_US
qdb.prediction.application MOBY DIGS 1.0 beta en_US
bibtex.entry article en_US
bibtex.entry.author Gramatica, P.
bibtex.entry.author Papa, E.
bibtex.entry.doi 10.1002/qsar.200530123 en_US
bibtex.entry.journal QSAR Comb. Sci. en_US
bibtex.entry.number 8 en_US
bibtex.entry.pages 935–960 en_US
bibtex.entry.title An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors en_US
bibtex.entry.volume 24 en_US
bibtex.entry.year 2005
qdb.model.type Regression model (regression) en_US
qdb.model.qmrf Eq2=Q13-24a-0012


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