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:t144
Name:3,5-di-tert-butylbiphenyl-4-ol
Description:
Labels:Training
CAS:2668-47-5
InChi Code:InChI=1S/C20H26O/c1-19(2,3)16-12-15(14-10-8-7-9-11-14)13-17(18(16)21)20(4,5)6/h7-13,21H,1-6H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
3.78

experimental value

2.6513

Tab2: Multilinear model for diverse chemicals (Training set)

2.6513

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