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:e264
Name:simazine
Description:
Labels:Validation, 2
CAS:122-34-9
InChi Code:InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.79

experimental value

0.9837

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

0.9837

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

Links to External Resources