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:	15
	Name:	Hexanal
	Description:
	Labels:	Validation
	CAS:	66-25-1
	InChi Code:	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

Properties

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

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

Links to External Resources

Link	Resource description
DTXSID2021604	US EPA CompTox Dashboard