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: | 88 | |
|---|---|---|
| Name: | phenylazophenol | |
| Description: | ||
| Labels: | validation | |
| CAS: | 1689-82-3 | |
| InChi Code: | InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13H |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 2.16 |
experimental value |
| 1.569 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 1.384 |
Eq6: MLR with logKow and LUMO (Training set) |
| 1.714 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 1.915 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| 1.2271 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 1.2637 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |