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: | p461 | |
|---|---|---|
| Name: | 3,3'-dichloro-5,5'-benzidine disulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 123251-96-7 | |
| InChi Code: | InChI=1S/C12H10Cl2N2O6S2/c13-7-1-5(3-9(11(7)15)23(17,18)19)6-2-8(14)12(16)10(4-6)24(20,21)22/h1-4H,15-16H2,(H,17,18,19)(H,20,21,22) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.2 |
experimental value |
| 1.1886 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 1.1886 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |