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:p25
Name:1,2,3,4-tetramethyl benzene
Description:
Labels:Validation, 1
CAS:488-23-3
InChi Code:InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
2.82

experimental value

2.2309

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

2.2309

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