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:839
Name:1,2,3,4,5-pentabromo-6-chlorocyclohexane
Description:
Labels:Validation
CAS:87-84-3
InChi Code:InChI=1S/C6H6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

Properties

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

ValueSource or prediction
nB

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
2.449

experimental value

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