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: | e219 | |
|---|---|---|
| Name: | n-[2-(octadecanoylamino)ethyl]octadecanamide | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 110-30-5 | |
| InChi Code: | InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.32 |
experimental value |
| -4.2162 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |