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:662
Name:2,6-dimethyldecane
Description:
Labels:Validation
CAS:13150-81-7
InChi Code:InChI=1S/C12H26/c1-5-6-9-12(4)10-7-8-11(2)3/h11-12H,5-10H2,1-4H3

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 (Validation set)

B

Tab1.Model2: Balanced model (Validation set)

B

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

logBCF: Experimental logarithmic BCF

ValueSource or prediction
3.18

experimental value