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:e409
Name:simetryn
Description:
Labels:Validation, 2
CAS:1014-70-6
InChi Code:InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.31

experimental value

0.7573

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

0.7573

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

Links to External Resources