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: | e625 | |
|---|---|---|
| Name: | disperse blue143 | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 61968-28-3 | |
| InChi Code: | InChI=1S/C22H24N4O4/c1-2-3-9-30-10-8-26-21(25)15-16(22(26)29)18(24)14-13(17(15)23)19(27)11-6-4-5-7-12(11)20(14)28/h4-7,22,25,29H,2-3,8-10,23-24H2,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.63 |
experimental value |
| 0.0457 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.0457 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |