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: | 55 | |
|---|---|---|
| Name: | 1,3-dinitrobenzene | |
| Description: | ||
| Labels: | training | |
| CAS: | 99-65-0 | |
| InChi Code: | InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 0.38 |
experimental value |
| -0.975 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -0.201 |
Eq6: MLR with logKow and LUMO (Training set) |
| -0.017 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -0.088 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.4086 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 0.4900 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9024065 | US EPA CompTox Dashboard |