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:63
Name:3-Trifluoromethyl-4-nitrophenol
Description:
Labels:
CAS:88-30-2
InChi Code:InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H

Properties

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

ValueSource or prediction
4.355

experimental value

3.817

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

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