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:e203
Name:3-chloroaniline
Description:
Labels:Validation, 2
CAS:108-42-9
InChi Code:InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.12

experimental value

0.8412

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

0.8412

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

Links to External Resources