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:p267
Name:1,3,5-tri-tert-butylbenzene
Description:
Labels:Validation, 1
CAS:1460-02-2
InChi Code:InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
4.37

experimental value

3.0360

Tab2: Multilinear model for diverse chemicals (External validation set 1)

3.0360

Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 1)

Links to External Resources