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: | 56 | |
|---|---|---|
| Name: | Rotenone | |
| Description: | Molfile structure replaced by the R,S,S stereoisomer to match name and CAS (was R,R,S). Descriptor values were calculated using the R,R,S stereoisomer. | |
| Labels: | ||
| CAS: | 83-79-4 | |
| InChi Code: | InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [log(L/mmol)]
| Value | Source or prediction |
|---|---|
| 7.88 |
experimental value |
| 6.93 |
Eq9: General validated correlation, logP free (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6021248 | US EPA CompTox Dashboard |