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:216
Name:1,4-Dioxane
Description:
Labels:
CAS:123-91-1
InChi Code:InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

Properties

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

ValueSource or prediction
0.932

experimental value

2.11

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

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