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: | e630 | |
|---|---|---|
| Name: | 3-(4-tert-butylphenyl)-2-methylpropanoic acid | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 66735-04-4 | |
| InChi Code: | InChI=1S/C14H20O2/c1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.34 |
experimental value |
| 1.4890 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.4890 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |