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:Tab2_36
Name:Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl-
Description:
Labels:
CAS:1879-09-0
InChi Code:InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3

Properties

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

ValueSource or prediction
1.4

experimental value

1.52

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

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