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: | t472 | |
|---|---|---|
| Name: | 3-hydroxy-4-((4-methyl-2-sulphophenyl)azo)-2-naphthoic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 16014-23-6 | |
| InChi Code: | InChI=1S/C18H14N2O6S/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.84 |
experimental value |
| 0.9373 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 0.9373 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |