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:489
Name:2,3,4-trichloro-6-methoxyphenol
Description:
Labels:Training
CAS:2668-24-8
InChi Code:InChI=1S/C7H5Cl3O2/c1-12-4-2-3(8)5(9)6(10)7(4)11/h2,11H,1H3

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)

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
2.17

experimental value

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