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: | 44 | |
|---|---|---|
| Name: | 3,5-dinitroaniline | |
| Description: | ||
| Labels: | training | |
| CAS: | 618-87-1 | |
| InChi Code: | InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 0.03 |
experimental value |
| -0.563 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 0.078 |
Eq6: MLR with logKow and LUMO (Training set) |
| 0.370 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.368 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.6200 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 0.5383 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0044151 | US EPA CompTox Dashboard |