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: | 9 | |
|---|---|---|
| Name: | butanone | |
| Description: | ||
| Labels: | training | |
| CAS: | 78-93-3 | |
| InChi Code: | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -2.51 |
experimental value |
| -2.211 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -2.327 |
Eq6: MLR with logKow and LUMO (Training set) |
| -2.563 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -2.653 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| -1.7929 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -1.7697 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021516 | US EPA CompTox Dashboard |