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:181
Name:1-Isothiocyanatobutane
Description:
Labels:Validation
CAS:592-82-5
InChi Code:InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Properties

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

ValueSource or prediction
-5.428

experimental value

-4.2932

Tab2: Model for diverse chemicals (External validation set)

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