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: | 21 | |
|---|---|---|
| Name: | 2-Methyl-2-pentenal | |
| Description: | ||
| Labels: | ||
| CAS: | 623-36-9 | |
| InChi Code: | InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+ |
Properties
pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50)
| Value | Source or prediction |
|---|---|
| -0.7634279936 |
experimental value |
| -0.6971638124 |
Tbl.2: Michael acceptors' acute aquatic toxicity (Training set) |