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: | 432 | |
|---|---|---|
| Name: | 3,6-Dimethyl-1-heptyn-3-ol | |
| Description: | ||
| Labels: | ||
| CAS: | 19549-98-5 | |
| InChi Code: | InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3 |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| 3.457 |
experimental value |
| 3.605 |
Eq9: General validated correlation, logP free (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5022273 | US EPA CompTox Dashboard |