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: | e349 | |
|---|---|---|
| Name: | constonate | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 577-11-7 | |
| InChi Code: | InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/t16-,17-,18-/m1/s1 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.46 |
experimental value |
| 0.9856 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.9856 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |