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: | p456 | |
|---|---|---|
| Name: | 1-amino-8-naphthol-3,6-disulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 90-20-0 | |
| InChi Code: | InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.46 |
experimental value |
| 0.5196 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 0.5196 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0046981 | US EPA CompTox Dashboard |