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: | p71 | |
|---|---|---|
| Name: | di-(2-ethylhexyl) phosphoric acid | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 298-07-7 | |
| InChi Code: | InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.64 |
experimental value |
| 0.3249 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 0.3249 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |