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: | 82 | |
|---|---|---|
| Name: | fenthion | |
| Description: | ||
| Labels: | training | |
| CAS: | 55-38-9 | |
| InChi Code: | InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 1.56 |
experimental value |
| 1.703 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 1.840 |
Eq6: MLR with logKow and LUMO (Training set) |
| 1.517 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 1.453 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 1.8243 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 1.8603 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020620 | US EPA CompTox Dashboard |