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: | e405 | |
|---|---|---|
| Name: | 1-azacyclotridecan-2-one | |
| Description: | ||
| Labels: | Validation, 2 | |
| CAS: | 947-04-6 | |
| InChi Code: | InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.24 |
experimental value |
| 1.7244 |
Tab2: Multilinear model for diverse chemicals (External validation set 2) |
| 1.7244 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027344 | US EPA CompTox Dashboard |