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: | e557 | |
|---|---|---|
| Name: | 2-octyl-1,2-thiazol-3-one | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 26530-20-1 | |
| InChi Code: | InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 2.22 |
experimental value |
| 1.2448 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.2448 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |