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:318
Name:1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite
Description:
Labels:Validation
CAS:140-57-8
InChi Code:InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3

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)

nB

Tab1.Model2: Balanced model (Validation set)

B

Tab1.Model3: Imbalanced model towards B-compounds (Validation set)

logBCF: Experimental logarithmic BCF

ValueSource or prediction
3.355

experimental value

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