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_84
Name:Phenol, 2-(1-methylpropyl)-4,6-dinitro-
Description:
Labels:
CAS:88-85-7
InChi Code:InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

Properties

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

ValueSource or prediction
2.93

experimental value

2.76

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

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