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: | p447 | |
|---|---|---|
| Name: | ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidenephosphorane | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 2104-64-5 | |
| InChi Code: | InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 2.97 |
experimental value |
| 2.3031 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 2.3031 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |