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:e424
Name:nereistoxin
Description:
Labels:Validation, 2
CAS:1631-58-9
InChi Code:InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
1.74

experimental value

0.3088

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

0.3088

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

Links to External Resources