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:195
Name:N-Phenyldiethanolamine
Description:
Labels:
CAS:120-07-0
InChi Code:InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2

Properties

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

ValueSource or prediction
2.392

experimental value

3.447

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

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