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:	13
	Name:	1-Phenyl-1,2-propanedione
	Description:
	Labels:	Validation
	CAS:	579-07-7
	InChi Code:	InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,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
2.3	experimental value
2.28	Eq1: Model for Schiff base aldehydes (External validation set)
2.272	Eq3: Model for all Schiff base formers, up to logP = 4 (Training set)

Links to External Resources

Link	Resource description
DTXSID3060372	US EPA CompTox Dashboard