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:58
Name:Di-n-butyl phthalate
Description:
Labels:
CAS:84-74-2
InChi Code:InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Properties

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

ValueSource or prediction
5.445

experimental value

5.786

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

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