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:	Table5-1
	Name:	4-Nitrobenzaldehyde
	Description:
	Labels:	Predicting
	CAS:	555-16-8
	InChi Code:	InChI=1/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5

Properties

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

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