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: | 8 | |
|---|---|---|
| Name: | butan-1-ol | |
| Description: | ||
| Labels: | validation | |
| CAS: | 71-36-3 | |
| InChi Code: | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -2.73 |
experimental value |
| -1.604 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -2.868 |
Eq6: MLR with logKow and LUMO (Training set) |
| -2.821 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -2.614 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| -2.7771 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -2.7443 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021740 | US EPA CompTox Dashboard |