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: | 221 | |
|---|---|---|
| Name: | 2-Phenyl-3-butyn-2-ol | |
| Description: | ||
| Labels: | ||
| CAS: | 127-66-2 | |
| InChi Code: | InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3 |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| 3.112 |
experimental value |
| 3.454 |
Eq9: General validated correlation, logP free (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021990 | US EPA CompTox Dashboard |