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: | e420 | |
|---|---|---|
| Name: | 2-(1-cyclohexenyl)cyclohexanone | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 1502-22-3 | |
| InChi Code: | InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.60 |
experimental value |
| 1.5331 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.5331 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |