Roberts, D. W.; Aptula, A. O.; Patlewicz, G. Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization. Chem. Res. Toxicol. 2006, 19, 9, 1228–1233.

Compound

	ID:	16
	Name:	Methyl pyruvate
	Description:
	Labels:	Validation
	CAS:	600-22-6
	InChi Code:	InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3

Properties

pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i

Value	Source or prediction
1.63	experimental value
1.68	Eq1: Model for Schiff base aldehydes (External validation set)
1.662	Eq3: Model for all Schiff base formers, up to logP = 4 (Training set)

Links to External Resources

Link	Resource description
DTXSID9049326	US EPA CompTox Dashboard