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:	Table3-2
	Name:	2-Octanone
	Description:
	Labels:	Predicting
	CAS:	111-13-7
	InChi Code:	InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

Properties

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

Value	Source or prediction
0.130	Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers)

Links to External Resources

Link	Resource description
DTXSID4021927	US EPA CompTox Dashboard