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:	202
	Name:	Vanillin
	Description:
	Labels:
	CAS:	121-33-5
	InChi Code:	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Properties

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

Value	Source or prediction
3.259	experimental value
3.957	Eq9: General validated correlation, logP free (Training set)

Links to External Resources

Link	Resource description
DTXSID0021969	US EPA CompTox Dashboard