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:e6
Name:3,4-dichlorobenzoic acid
Description:
Labels:Validation, 2
CAS:51-44-5
InChi Code:InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
-0.17

experimental value

1.0790

Tab2: Multilinear model for diverse chemicals (External validation set 2)

1.0790

Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (External validation set 2)

Links to External Resources