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: | 16 | |
|---|---|---|
| Name: | allyl methacrylate | |
| Description: | ||
| Labels: | training | |
| CAS: | 96-05-9 | |
| InChi Code: | InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3 |
Properties
pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i
| Value | Source or prediction |
|---|---|
| -1.42 |
experimental value |
| -0.780 |
Eq5: MLR with logKow - non-polar narcosis (Training set) |
| -0.836 |
Eq6: MLR with logKow and LUMO (Training set) |
| -0.742 |
Eq7: MLR with logKow, LUMO and ∆1χv (Training set) |
| -0.698 |
Eq8: MLR with logKow, LUMO and ∆1χv (Training set) |
| -1.0914 |
Fig5: Non-linear kNN model, k = 7 (Training set) |
| -1.0145 |
Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021816 | US EPA CompTox Dashboard |