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: | 363 | |
|---|---|---|
| Name: | (1R,2S,5R)-(-)-Menthol | |
| Description: | Molfile structure replaced by the 1R,2S,5R stereoisomer (was1S,2R,5R). Descriptor values were calculated using the 1S,2R,5R stereoisomer. | |
| Labels: | ||
| CAS: | 2216-51-5 | |
| InChi Code: | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| 3.917 |
experimental value |
| 3.723 |
Eq9: General validated correlation, logP free (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022180 | US EPA CompTox Dashboard |