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: | 84 | |
|---|---|---|
| Name: | pentachlorophenol | |
| Description: | ||
| Labels: | training | |
| CAS: | 87-86-5 | |
| InChi Code: | InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| 1.69 |
experimental value |
| 2.764 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| 2.431 |
Eq6: MLR with logKow and LUMO (Training set) |
| 2.329 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| 2.443 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| 1.9586 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| 1.9727 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021106 | US EPA CompTox Dashboard |