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: | e251 | |
|---|---|---|
| Name: | [[4-(benzoyloxyimino)-1-cyclohexa-2,5-dienylidene]amino] benzoate | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 120-52-5 | |
| InChi Code: | InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H/b21-17-,22-18+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.45 |
experimental value |
| 1.9119 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.9119 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |