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: | p55 | |
|---|---|---|
| Name: | perflurohexane sulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 355-46-4 | |
| InChi Code: | InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 1.9391 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 1.9391 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |