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:p5
Name:2,2,4,6,6-pentamethyl-3-heptene
Description:
Labels:Validation, 1
CAS:123-48-8
InChi Code:InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
3.29

experimental value

2.3232

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

2.3232

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