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:t451
Name:2-diethoxyphosphinothioyloxyimino-2-phenylacetonitrile
Description:
Labels:Training
CAS:14816-18-3
InChi Code:InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
2.62

experimental value

1.2306

Tab2: Multilinear model for diverse chemicals (Training set)

1.2306

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