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: | p419 | |
|---|---|---|
| Name: | 2-isopropyl-4-methyl-6-hydroxypyrimidine | |
| Description: | ||
| Labels: | Validation, 1 | |
| CAS: | 2814-20-2 | |
| InChi Code: | InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| -0.38 |
experimental value |
| 0.6753 |
Tab2: Multilinear model for diverse chemicals (External validation set 1) |
| 0.6753 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1) |