REPOSITORY QDB RESOURCES NEWS CONTACTS

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.

QsarDB Repository

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)]

Compounds: 119 | Models: 1 | Predictions: 2

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

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 109 0.757 0.485
Validation set external validation 10 0.369 0.760

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

Compounds: 114 | Models: 1 | Predictions: 2

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

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 104 0.753 0.454
Validation set external validation 10 0.531 0.731

Citing

When using this data, please cite the original article and this QDB archive:

Metadata

Show simple item record

dc.date.accessioned 2017-05-08T13:48:32Z
dc.date.available 2017-05-08T13:48:32Z
dc.date.issued 2017-05-08
dc.identifier.uri http://hdl.handle.net/10967/195
dc.identifier.uri http://dx.doi.org/10.15152/QDB.195
dc.description.abstract We 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.publisher Geven Piir
dc.publisher Sulev Sild
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title 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.property.endpoint 3. Ecotoxic effects 3.2. Short-term toxicity to algae en_US
qdb.property.endpoint 3. Ecotoxic effects 3.3. Acute toxicity to fish en_US
qdb.property.species Oryzias latipes en_US
qdb.property.species Pseudokirchneriella subcapitata en_US
qdb.prediction.application R en_US
bibtex.entry article en_US
bibtex.entry.author Furuhama, A.
bibtex.entry.author Hasunuma, K.
bibtex.entry.author Aoki, Y.
bibtex.entry.doi 10.1080/1062936x.2015.1032347 en_US
bibtex.entry.journal SAR QSAR Environ. Res. en_US
bibtex.entry.month Apr
bibtex.entry.number 4 en_US
bibtex.entry.pages 301–323 en_US
bibtex.entry.title Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols en_US
bibtex.entry.volume 26 en_US
bibtex.entry.year 2015
qdb.model.type Regression model (regression) en_US


Files in this item

Name Description Format Size View
2015SQER301.qdb.zip Models for fish and algae toxicities of aromatic amines and phenols application/x-zip 61Kb 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