10967/116 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR QSAR Environ. Res. 2014, 25, 967-981.

Compound

ID:248
Name:2-[(2-cyanoethyl)({4-[(E)-2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl benzoate
Description:
Labels:Validation
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

BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)

ValueSource or prediction
nB

experimental value

B

Tab1.Model1: Imbalanced model towards nB-compounds (Validation set)

nB

Tab1.Model2: Balanced model (Validation set)

B

Tab1.Model3: Imbalanced model towards B-compounds (Validation set)

logBCF: Experimental logarithmic BCF

ValueSource or prediction
0.829

experimental value