10967/195 - QDB Compounds

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.

Compound

ID:Tab1_87
Name:Phenol, 2-(1-methylpropyl)-
Description:
Labels:
CAS:89-72-5
InChi Code:InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3

Properties

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

ValueSource or prediction
1.4

experimental value

1.36

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

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