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:260
Name:o-Tolunitrile
Description:
Labels:
CAS:529-19-1
InChi Code:InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

Properties

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

ValueSource or prediction
3.418

experimental value

3.669

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

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