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: | 89 | |
|---|---|---|
| Name: | 4-(dibutylamino)benzaldehyde | |
| Description: | ||
| Labels: | training | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H23NO/c1-3-5-11-16(12-6-4-2)15-9-7-14(13-17)8-10-15/h7-10,13H,3-6,11-12H2,1-2H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 2.18 |
experimental value |
| 2.702 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 2.024 |
Eq6: MLR with logKow and LUMO (Training set) |
| 2.171 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 2.422 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 1.9743 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 1.8283 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID80345542 | US EPA CompTox Dashboard |