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: | e509 | |
|---|---|---|
| Name: | 1,8-dihydroxy-4-nitro-5-(phenylamino)anthracene-9,10-dione | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 12223-12-0 | |
| InChi Code: | InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)18-14(24)9-7-12(22(27)28)16(18)19(15)25/h1-9,21,23-24H |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.29 |
experimental value |
| 1.3285 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.3285 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |