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:330
Name:1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
Description:
Labels:Training
CAS:1563-66-2
InChi Code:InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

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
1.079

experimental value