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: | 37 | |
|---|---|---|
| Name: | 3-nitrotoluene | |
| Description: | ||
| Labels: | training | |
| CAS: | 99-08-1 | |
| InChi Code: | InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -0.5 |
experimental value |
| -0.017 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 0.208 |
Eq6: MLR with logKow and LUMO (Training set) |
| 0.230 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.222 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 0.4957 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 0.2885 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021831 | US EPA CompTox Dashboard |