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: | 36 | |
|---|---|---|
| Name: | 3-cyanobenzaldehyde | |
| Description: | ||
| Labels: | training | |
| CAS: | 24964-64-5 | |
| InChi Code: | InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -0.57 |
experimental value |
| -1.295 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -0.860 |
Eq6: MLR with logKow and LUMO (Training set) |
| -0.844 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -0.920 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| -0.7271 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -1.0319 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |