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:209
Name:2,6-dicyclohexylphenol
Description:
Labels:Validation
CAS:4821-19-6
InChi Code:InChI=1S/C18H26O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h7,12-15,19H,1-6,8-11H2

Properties

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

ValueSource or prediction
B

experimental value

nB

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
3.119

experimental value

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