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:e548
Name:2,3-dinitrotoluene
Description:
Labels:Validation, 2
CAS:25321-14-6
InChi Code:InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.78

experimental value

1.2717

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

1.2717

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