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_99
Name:Phenol, 2,4-bis(1,1-dimethylethyl)-
Description:
Labels:
CAS:96-76-4
InChi Code:InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

Properties

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

ValueSource or prediction
2.31

experimental value

2.33

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

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