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:940
Name:2-nitrophenol
Description:
Labels:Validation
CAS:88-75-5
InChi Code:InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

Properties

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

ValueSource or prediction
nB

experimental value

nB

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

nB

Tab1.Model2: Balanced model (Validation set)

nB

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

logBCF: Experimental logarithmic BCF

ValueSource or prediction
0.999

experimental value

Links to External Resources