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:p105
Name:2,4,5-trichlorophenol
Description:
Labels:Validation, 1
CAS:95-95-4
InChi Code:InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
2.72

experimental value

1.4454

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

1.4454

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

Links to External Resources