Table 3.

In silico skin sensitization predictions for DiPeP and metabolites

Compound ID	Structural profiler					QSAR model
	Skin sensitization reactivity domains	Protein binding, skin sens (GHS)	Protein binding, skin sens (OASIS)	Keratinocyte gene expression	Protein binding, h-CLAT	Skin sensitization (CAESAR)	Skin sensitization (IRFMN/JRC)
	KE1	KE1	KE1	KE2	KE3	KE4	KE4
1	No alert matched	No alert matched	No alert matched	Not possible to classify	No alert matched	Non-sensitizer (M)	Sensitizer (L)
2						Sensitizer (M)	Sensitizer (L)
3						Sensitizer (L)	Non-sensitizer (G)
4						Non-sensitizer (G)	Non-sensitizer (G)
5						Sensitizer (L)	Non-sensitizer (G)
6						Non-sensitizer (G)	Non-sensitizer (G)

(L): low reliability; (M) medium reliability; (G) good reliability