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:	1
	Name:	Cyclamen aldehyde
	Description:
	Labels:	Training
	CAS:	103-95-7
	InChi Code:	InChI=1S/C13H18O/c1-10(2)12-4-6-13(7-5-12)11(3)8-9-14/h4-7,9-11H,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
0.97	experimental value
0.9422	Eq1: Model for Schiff base aldehydes (Training set)
0.951	Eq3: Model for all Schiff base formers, up to logP = 4 (Training set)