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:408
Name:1,3,5-Trichloro-2,4-dinitrobenzene
Description:
Labels:
CAS:6284-83-9
InChi Code:InChI=1S/C6HCl3N2O4/c7-2-1-3(8)6(11(14)15)4(9)5(2)10(12)13/h1H

Properties

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

ValueSource or prediction
6.087

experimental value

5.072

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

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