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: | p87 | |
|---|---|---|
| Name: | 2,6-di-t-butyl-4-ethylphenol | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 4130-42-1 | |
| InChi Code: | InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.46 |
experimental value |
| 2.1600 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 2.1600 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |