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: | 64 | |
|---|---|---|
| Name: | 2,4-dinitrotoluene | |
| Description: | ||
| Labels: | training | |
| CAS: | 121-14-2 | |
| InChi Code: | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 0.7 |
experimental value |
| -0.471 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 0.177 |
Eq6: MLR with logKow and LUMO (Training set) |
| 0.438 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.427 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.5243 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 0.4462 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020529 | US EPA CompTox Dashboard |