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: | e98 | |
|---|---|---|
| Name: | 2-amino-5-methyl-benzenesulfonic acid | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 88-44-8 | |
| InChi Code: | InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.10 |
experimental value |
| 0.2048 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.2048 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |