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:654
Name:2,6-di-tert-butyl-4-ethylphenol
Description:
Labels:Training
CAS:4130-42-1
InChi Code:InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

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)

nB

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
3.591

experimental value

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