10967/115 - QDB Compounds

QsarDB Repository

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:e420
Name:2-(1-cyclohexenyl)cyclohexanone
Description:
Labels:Validation, 2
CAS:1502-22-3
InChi Code:InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.60

experimental value

1.5331

Tab2: Multilinear model for diverse chemicals (External validation set 2)

1.5331

Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2)