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: | t451 | |
|---|---|---|
| Name: | 2-diethoxyphosphinothioyloxyimino-2-phenylacetonitrile | |
| Description: | ||
| Labels: | Training | |
| CAS: | 14816-18-3 | |
| InChi Code: | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 2.62 |
experimental value |
| 1.2306 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| 1.2306 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |