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:t16
Name:1,3,5-trimethyl cyclohexane
Description:
Labels:Training
CAS:1839-63-0
InChi Code:InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
3.34

experimental value

3.1085

Tab2: Multilinear model for diverse chemicals (Training set)

3.1085

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