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:p55
Name:perflurohexane sulfonic acid
Description:
Labels:Validation, 1
CAS:355-46-4
InChi Code:InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
3.6

experimental value

1.9391

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

1.9391

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