Enoch, S. J.; Roberts, D. W. Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chem. Res. Toxicol. 2013, 26, 5, 767-774.

33 compounds | Property pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]

ID	Name	pEC3	Details
1	Ethyl acrylate	0.55	View
2	2-Hydroxyethyl acrylate	1.92	View
3	Trans-2-decenal	1.79	View
4	Trans-2-hexenal	1.25	View
5	1-(4-Methoxyphenyl)-1-penten-3-one	1.31	View
6	Diethyl maleate	1.47	View
7	α-Amyl cinnamic aldehyde	1.26	View
8	α-Hexyl cinnamic aldehyde	1.29	View
9	α-Butyl cinnamic aldehyde	1.23	View
10	Benzylidene acetone	1.60	View
11	α-Methyl cinnamic aldehyde	1.51	View
12	α-Phenyl cinnamic aldehyde	1.92	View
13	Cinnamic aldehyde	1.64	View
14	4-Vinyl pyridine	1.82	View
15	Benzyl cinnamate	1.11	View
16	α-Damascone	1.76	View
17	Methyl non-2-ynoate	1.83	View
18	2,4-Heptadienal	1.44	View
19	β-Phenyl cinnamic aldehyde	2.54	View
20	Methyl methacrylate	0.05	View
21	Methyl acrylate	0.63	View
22	5-Methyl-2-phenyl-2-hexenal	1.63	View
23	5,5-Dimethyl-3-methylene-dihydro-2(3H)-furanone	1.85	View
24	Perillaldehyde	1.27	View
25	Safranal	1.30	View
26	Trans-2-methyl-2-butenal	NS	View
27	α-Iso-methyl-ionone	0.98	View
28	2-ethylhexyl acrylate	1.27	View
29	(-)-(R)-Carvone	1.07	View
30	Crotonyl thioglycerol	NS	View
31	Geranyl nitrile	NS	View
32	2,4-Hexadienal	1.44	View
33	Linalool aldehyde	1.25	View

Bibliography

Enoch, S. J.; Roberts, D. W. Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chemical Research in Toxicology 2013, 26, 767-774. https://doi.org/10.1021/tx4000655