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: | p462 | |
|---|---|---|
| Name: | 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 81-11-8 | |
| InChi Code: | InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.28 |
experimental value |
| 0.9662 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 0.9662 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |