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: | p109 | |
|---|---|---|
| Name: | 4-tetradecyl-benzenesulfonic acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 47377-16-2 | |
| InChi Code: | InChI=1S/C20H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23/h15-18H,2-14H2,1H3,(H,21,22,23) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.52 |
experimental value |
| 1.8889 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 1.8889 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |