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_42
Name:Butylated hydroxyanisole
Description:Name/CAS corresponds to a mixture of isomers, the InChI is generated from a SMILES structure used in the article
Labels:
CAS:25013-16-5
InChi Code:InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

Properties

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

ValueSource or prediction
1.54

experimental value

1.6

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