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:207
Name:1,4-dimethyl-1,2,3,4-tetrahydronaphthalene
Description:
Labels:Training
CAS:4175-54-6
InChi Code:InChI=1S/C12H16/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-6,9-10H,7-8H2,1-2H3

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
3.12

experimental value