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: | 33 | |
|---|---|---|
| Name: | 3,4-dimethylphenol | |
| Description: | ||
| Labels: | validation | |
| CAS: | 95-65-8 | |
| InChi Code: | InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -0.65 |
experimental value |
| -0.213 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -0.538 |
Eq6: MLR with logKow and LUMO (Training set) |
| -0.522 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -0.445 |
Eq8: MLR with logKow, LUMO and ∆1χv (Validation set) |
| -0.7414 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -0.7212 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4024062 | US EPA CompTox Dashboard |