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: | p1 | |
|---|---|---|
| Name: | 2,3-dimethylheptane | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 3074-71-3 | |
| InChi Code: | InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 3.32 |
experimental value |
| 3.3093 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 3.3093 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |