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:494
Name:5-(methoxymethyl)-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
Description:
Labels:Training
CAS:114311-32-9
InChi Code:InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)

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 (Training set)

nB

Tab1.Model1: Imbalanced model towards nB-compounds (Out of bag set)

nB

Tab1.Model2: Balanced model (Training set)

nB

Tab1.Model2: Balanced model (Out of bag set)

nB

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

nB

Tab1.Model3: Imbalanced model towards B-compounds (Out of bag set)

logBCF: Experimental logarithmic BCF

ValueSource or prediction
-1

experimental value