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: | e469 | |
|---|---|---|
| Name: | benzidine orange | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 3520-72-7 | |
| InChi Code: | InChI=1S/C32H26Cl2N8O2/c1-19-29(31(43)41(39-19)23-9-5-3-6-10-23)37-35-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)36-38-30-20(2)40-42(32(30)44)24-11-7-4-8-12-24/h3-19,29-30,39H,1-2H3/b37-35+,38-36+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.60 |
experimental value |
| 0.9864 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.9864 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |