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:	Table4-6
	Name:	2,2,6,6-Tetramethyl-3,5-heptanedione
	Description:
	Labels:	Predicting
	CAS:	1118-71-4
	InChi Code:	InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3

Properties

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

Value	Source or prediction
0.84	experimental value
0.770	Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds)

Links to External Resources

Link	Resource description
DTXSID7049396	US EPA CompTox Dashboard