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: | 53 | |
|---|---|---|
| Name: | 2-tert-butyl phenol | |
| Description: | ||
| Labels: | validation | |
| CAS: | 88-18-6 | |
| InChi Code: | InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 0.29 |
experimental value |
| 0.858 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 0.336 |
Eq6: MLR with logKow and LUMO (Training set) |
| 0.357 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.494 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| 0.4414 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 0.2675 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |