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:	3
	Name:	Hydroxycitronellal
	Description:
	Labels:	Training
	CAS:	107-75-5
	InChi Code:	InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

Properties

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

Value	Source or prediction
0.83	experimental value
0.8266	Eq1: Model for Schiff base aldehydes (Training set)
0.833	Eq3: Model for all Schiff base formers, up to logP = 4 (Training set)

Links to External Resources

Link	Resource description
DTXSID6042232	US EPA CompTox Dashboard