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: | e254 | |
|---|---|---|
| Name: | 2,2'-dibenzothiazyl disulfide | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 120-78-5 | |
| InChi Code: | InChI=1S/C14H14N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1,3,5,7,10,12H,2,4,6,8H2 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.14 |
experimental value |
| 1.8089 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.8089 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |