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: | p457 | |
|---|---|---|
| Name: | 4-amino-5-hydroxynaphthalene-1,3-disulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 82-47-3 | |
| InChi Code: | InChI=1S/C10H9NO7S2/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.9 |
experimental value |
| 0.1199 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 0.1199 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8058875 | US EPA CompTox Dashboard |