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: | e494 | |
|---|---|---|
| Name: | 1,4-dimethyl-2-(1-phenylethyl)-benzene | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 6165-51-1 | |
| InChi Code: | InChI=1S/C16H18/c1-12-9-10-13(2)16(11-12)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 2.86 |
experimental value |
| 3.2439 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 3.2439 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |