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:	14
	Name:	Furil
	Description:
	Labels:	Validation
	CAS:	492-94-4
	InChi Code:	InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H

Properties

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

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