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:t32
Name:pyrene
Description:
Labels:Training
CAS:129-00-0
InChi Code:InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
2.56

experimental value

3.3884

Tab2: Multilinear model for diverse chemicals (Training set)

3.3884

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

Links to External Resources