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: | 202 | |
|---|---|---|
| Name: | Vanillin | |
| Description: | ||
| Labels: | ||
| CAS: | 121-33-5 | |
| InChi Code: | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| 3.259 |
experimental value |
| 3.957 |
Eq9: General validated correlation, logP free (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0021969 | US EPA CompTox Dashboard |