10967/114 - QDB Compounds

QsarDB Repository

Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.

Compound

ID:330
Name:cis-3-Hexen-1-ol
Description:Molfile structure replaced by the cis isomer (was trans). Descriptor values were calculated using the trans isomer.
Labels:
CAS:928-96-1
InChi Code:InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

Properties

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

ValueSource or prediction
2.42

experimental value

3.147

Eq9: General validated correlation, logP free (Validation set)

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