Cronin, M.T.D.; Netzeva, T.I.; Dearden, J.C.; Edwards, R.; Worgan, A.D.P. Assessment and Modeling of the Toxicity of Organic Chemicals to Chlorella vulgaris : Development of a Novel Database. Chem. Res. Toxicol. 2004, 17, 545–554.
Compound
| ID: | 13 | |
|---|---|---|
| Name: | trans-2-hexenal | |
| Description: | ||
| Labels: | validation | |
| CAS: | 6728-26-3 | |
| InChi Code: | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -1.94 |
experimental value |
| -0.883 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -0.854 |
Eq6: MLR with logKow and LUMO (Training set) |
| -1.101 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -1.186 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| -1.1200 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -1.2201 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1041425 | US EPA CompTox Dashboard |