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:p292
Name:3,4-dimethylaniline
Description:
Labels:Validation, 1
CAS:95-64-7
InChi Code:InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.42

experimental value

1.1320

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

1.1320

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

Links to External Resources