Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.

QsarDB Repository

Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.

QDB archive DOI: 10.15152/QDB.115   DOWNLOAD

QsarDB content

Property LogBCF: Fish bioconcentration factor as logBCF

Tab2: Multilinear model for diverse chemicals

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining3100.7510.669
External validation set 1external validation1560.6160.827
External validation set 2external validation1610.4641.025
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed)

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining3060.7760.632
External validation set 1external validation1490.7260.678
External validation set 2external validation1500.6750.781

Citing

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

  • Piir, G. Data for: QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. QsarDB repository, QDB.115. 2014. https://doi.org/10.15152/QDB.115

  • Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 711-729. https://doi.org/10.1080/1062936X.2010.528596

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dc.date.accessioned2014-07-01T10:33:41Z
dc.date.available2014-07-01T10:33:41Z
dc.date.issued2014-07-01
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.115
dc.identifier.urihttp://hdl.handle.net/10967/115
dc.description.abstractThe in silico modelling of bio-concentration factor (BCF) is of considerable interest in environmental sciences, because it is an accepted indicator for the accumulation potential of chemicals in organisms. Numerous QSAR models have been developed for the BCF, and the majority utilize the octanol/water partition coefficient (logP) to account for the penetration characteristics of the chemicals. The present work used descriptors from a variety of software packages for the development of a multi-linear regression model to estimate BCF. The modelled data set of 473 diverse compounds covers a wide range of log BCF values. In the proposed QSAR model, most of the variation is described by the calculated solubility in water. Other contributing descriptors describe, for instance, hydrophobic surface area, hydrogen bonding and other electronic effects. The model was validated internally by using a variety of statistical approaches. Two external validations were also performed. For the former validation, a subset from the same data source was used. The 2nd external validation was based on an independent data set collected from different resources. All validations showed the consistency of the model. The applicability domain of the model was discussed and described and a thorough outlier analysis was performed.
dc.format.mimetypeapplication/zip
dc.publisherGeven Piir
dc.relation.uri10.1080/1062936X.2010.528596
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titlePiir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.
qdb.property.endpoint2. Environmental fate parameters 2.4. Bioconcentrationen_US
qdb.descriptor.applicationALOGPS 2.1en_US
qdb.descriptor.applicationCDK 1.0.1en_US
qdb.descriptor.applicationCODESSA PRO 1.0en_US
qdb.prediction.applicationCODESSA PRO 1.0en_US
bibtex.entryarticleen_US
bibtex.entry.authorPiir, G.
bibtex.entry.authorSild, S.
bibtex.entry.authorRoncaglioni, A.
bibtex.entry.authorBenfenati, E.
bibtex.entry.authorMaran, U.
bibtex.entry.doi10.1080/1062936X.2010.528596en_US
bibtex.entry.eprinthttp://www.tandfonline.com/doi/pdf/10.1080/1062936X.2010.528596
bibtex.entry.journalSAR QSAR Environ. Res.en_US
bibtex.entry.notePMID: 21120758
bibtex.entry.number7-8en_US
bibtex.entry.pages711-729en_US
bibtex.entry.titleQSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effectsen_US
bibtex.entry.volume21en_US
bibtex.entry.year2010
qdb.model.typeRegression model (regression)en_US


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