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: | e561 | |
|---|---|---|
| Name: | 2?hydroxyethyl octacosanoate | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 39443-50-0 | |
| InChi Code: | InChI=1S/C30H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(32)33-29-28-31/h31H,2-29H2,1H3 |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 1.27 |
experimental value |
| 0.4101 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 0.4101 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |