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: | t473 | |
|---|---|---|
| Name: | 2-(thiocyanatemethylthio) benzothiazole | |
| Description: | ||
| Labels: | Training | |
| CAS: | 21564-17-0 | |
| InChi Code: | InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 2.32 |
experimental value |
| 1.4776 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 1.4776 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |