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:40
Name:3-Methyl-1-pentyn-3-ol
Description:
Labels:
CAS:77-75-8
InChi Code:InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3

Properties

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

ValueSource or prediction
1.906

experimental value

2.528

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

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