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: | 18 | |
|---|---|---|
| Name: | 2-heptanone | |
| Description: | ||
| Labels: | validation | |
| CAS: | 110-43-0 | |
| InChi Code: | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -1.18 |
experimental value |
| -0.471 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -0.925 |
Eq6: MLR with logKow and LUMO (Training set) |
| -1.086 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -1.052 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| -0.7257 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -0.7274 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021916 | US EPA CompTox Dashboard |