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_76
Name:Phenol, 4,4'-(1-methylethylidene)bis 2,6-dibromo-
Description:
Labels:
CAS:79-94-7
InChi Code:InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

Properties

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

ValueSource or prediction
1.77

experimental value

2.98

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