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: | 78 | |
|---|---|---|
| Name: | 2,6-ditertbutyl-4-methyl phenol | |
| Description: | ||
| Labels: | validation | |
| CAS: | 128-37-0 | |
| InChi Code: | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 1.45 |
experimental value |
| 3.557 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 2.485 |
Eq6: MLR with logKow and LUMO (Training set) |
| 2.619 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 2.951 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| 1.9286 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 1.9127 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |