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:p414
Name:2-[2-cyanoethyl-[4-(4-nitrophenyl)diazenylphenyl]amino]ethyl benzoate
Description:
Labels:Validation, 1
CAS:40690-89-9
InChi Code:InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2/b27-26+

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
0.83

experimental value

1.0238

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

1.0238

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