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:	Table5-3
	Name:	1-Ethoxy-3-phenyl-1,3-propanedione
	Description:
	Labels:	Predicting
	CAS:	94-02-0
	InChi Code:	InChI=1/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H

Properties

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

Value	Source or prediction
1.924	Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers)