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: | p445 | |
|---|---|---|
| Name: | tris(2-propan-2-ylphenyl) phosphate | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 26967-76-0 | |
| InChi Code: | InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.5 |
experimental value |
| 1.6059 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 1.6059 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |