Papa, E.; Villa, F.; Gramatica, P. Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). J. Chem. Inf. Model. 2005, 45, 5, 1256–1266.
Compound
| ID: | 1 | |
|---|---|---|
| Name: | Phenobarbital | |
| Description: | ||
| Labels: | ||
| CAS: | 50-06-6 | |
| InChi Code: | InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17) |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| 2.681 |
experimental value |
| 3.384 |
Eq9: General validated correlation, logP free (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021122 | US EPA CompTox Dashboard |