Schultz, T.W.; Carlson, R.E.; Cronin, M.T.D.; Hermens, J.L.M.; Johnson, R.; O’Brien, P.J.; Roberts, D.W.; Siraki, A.; Wallace, K.B.; Veith, G.D. A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity. SAR QSAR Environ. Res. 2006, 17, 413–428.
Compound
| ID: | 15 | |
|---|---|---|
| Name: | Methyl crotonate | |
| Description: | ||
| Labels: | ||
| CAS: | 623-43-8 | |
| InChi Code: | InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+ |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50)
| Value | Source or prediction |
|---|---|
| -0.9190780924 |
experimental value |
| -0.7709915085 |
Tbl.2: Michael acceptors' acute aquatic toxicity (Training set) |