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: | e307 | |
|---|---|---|
| Name: | diethoxy-sulfanyl-sulfanylidenephosphorane | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 298-06-6 | |
| InChi Code: | InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.20 |
experimental value |
| 0.4994 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.4994 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |