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:	7
	Name:	Lilial
	Description:
	Labels:	Training
	CAS:	80-54-6
	InChi Code:	InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

Properties

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

Value	Source or prediction
1.02	experimental value
0.9832	Eq1: Model for Schiff base aldehydes (Training set)
0.993	Eq3: Model for all Schiff base formers, up to logP = 4 (Training set)

Links to External Resources

Link	Resource description
DTXSID9026500	US EPA CompTox Dashboard