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:415
Name:1-(2-Chloroethyl)pyrrolidine hydrochloride
Description:Note: structure in molfile does not contain hydrochloride atoms
Labels:
CAS:7250-67-1
InChi Code:InChI=1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H

Properties

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

ValueSource or prediction
2.941

experimental value

2.508

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

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