Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.
Compound
| ID: | e409 | |
|---|---|---|
| Name: | simetryn | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 1014-70-6 | |
| InChi Code: | InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.31 |
experimental value |
| 0.7573 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.7573 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8037596 | US EPA CompTox Dashboard |