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:900
Name:2,2,3-trimethyldecane
Description:
Labels:Training
CAS:62338-09-4
InChi Code:InChI=1S/C13H28/c1-6-7-8-9-10-11-12(2)13(3,4)5/h12H,6-11H2,1-5H3

Properties

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

ValueSource or prediction
B

experimental value

B

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

B

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

B

Tab1.Model2: Balanced model (Training set)

B

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

B

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

B

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

logBCF: Experimental logarithmic BCF

ValueSource or prediction
3.34

experimental value