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:	Table4-4
	Name:	1-(2,5-Diethylphenyl)-1,3-butanedione
	Description:
	Labels:	Predicting
	CAS:	167998-76-7
	InChi Code:	InChI=1S/C14H18O2/c1-4-11-6-7-12(5-2)13(9-11)14(16)8-10(3)15/h6-7,9H,4-5,8H2,1-3H3

Properties

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

Value	Source or prediction
1.36	experimental value
1.680	Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds)