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: | 287 | |
|---|---|---|
| Name: | ethyl 2-{[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 112143-82-5 | |
| InChi Code: | InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source 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) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Training set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Out of bag set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 1.591 |
experimental value |