10967/111 - QDB Compounds

QsarDB Repository

Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 7-8, 757–774.

Compound

ID:104
Name:1-Methyl-3-nitrobenzene
Description:
Labels:Validation
CAS:99-08-1
InChi Code:InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

Properties

logLC50: 48-h Daphnia toxicity as log(LC50) [log(mol/L)]

ValueSource or prediction
-4.039

experimental value

-4.2545

Tab2: Model for diverse chemicals (External validation set)

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