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: | p153 | |
|---|---|---|
| Name: | 1-isobutyl 2,5 dimethyl cyclohexane | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H24/c1-9(2)7-12-8-10(3)5-6-11(12)4/h9-12H,5-8H2,1-4H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.37 |
experimental value |
| 3.5413 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 3.5413 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |