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10967/112 - QDB Compounds

QsarDB Repository

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

  1. 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. http://dx.doi.org/10.1021/tx4000655