Furuhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323.

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Furuhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323.

QDB archive DOI: 10.15152/QDB.195   DOWNLOAD

QsarDB content

Property pLC50: 96-h acute fish toxicity as log(1/LC50) [-log(mmol/L)]

Eq.3: Model for aromatic amines and phenols (fish) i

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1090.7570.485
Validation setexternal validation100.3690.760

Property pEC50: 72-h acute algae toxicity as log(1/EC50) [-log(mmol/L)]

Eq.4: Model for aromatic amines and phenols (algae) i

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1040.7530.454
Validation setexternal validation100.5310.731

Citing

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

  • Piir, G.; Sild, S. Data for: Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. QsarDB repository, QDB.195. 2017. http://dx.doi.org/10.15152/QDB.195

  • Furuhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323. http://dx.doi.org/10.1080/1062936x.2015.1032347

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dc.date.accessioned2017-05-08T13:48:32Z
dc.date.available2017-05-08T13:48:32Z
dc.date.issued2017-05-08
dc.identifier.urihttp://hdl.handle.net/10967/195
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.195
dc.description.abstractWe propose interspecies quantitative structure–activity–activity relationships (QSAARs), that is, QSARs with descriptors, to estimate species-specific acute aquatic toxicity. Using training datasets consisting of more than 100 aromatic amines and phenols, we found that the descriptors that predicted acute toxicities to fish (Oryzias latipes) and algae were daphnia toxicity, molecular weight (an indicator of molecular size and uptake) and selected indicator variables that discriminated between the absence or presence of various substructures. Molecular weight and the selected indicator variables improved the goodness-of-fit of the fish and algae toxicity prediction models. External validations of the QSAARs proved that algae toxicity could be predicted within 1.0 log unit and revealed structural profiles of outlier chemicals with respect to fish toxicity. In addition, applicability domains based on leverage values provided structural alerts for the predicted fish toxicity of chemicals with more than one hydroxyl or amino group attached to an aromatic ring, but not for fluoroanilines, which were not included in the training dataset. Although these simple QSAARs have limitations, their applicability is defined so clearly that they may be practical for screening chemicals with molecular weights of ≤364.9.
dc.publisherGeven Piir
dc.publisherSulev Sild
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleFuruhama, A.; Hasunuma, K.; Aoki, Y. Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols. SAR QSAR Environ. Res. 2015, 26, 301–323.
qdb.property.endpoint3. Ecotoxic effects 3.2. Short-term toxicity to algaeen_US
qdb.property.endpoint3. Ecotoxic effects 3.3. Acute toxicity to fishen_US
qdb.property.speciesOryzias latipesen_US
qdb.property.speciesPseudokirchneriella subcapitataen_US
qdb.prediction.applicationRen_US
bibtex.entryarticleen_US
bibtex.entry.authorFuruhama, A.
bibtex.entry.authorHasunuma, K.
bibtex.entry.authorAoki, Y.
bibtex.entry.doi10.1080/1062936x.2015.1032347en_US
bibtex.entry.journalSAR QSAR Environ. Res.en_US
bibtex.entry.monthApr
bibtex.entry.number4en_US
bibtex.entry.pages301–323en_US
bibtex.entry.titleInterspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenolsen_US
bibtex.entry.volume26en_US
bibtex.entry.year2015
qdb.model.typeRegression model (regression)en_US


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