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: | 1006 | |
|---|---|---|
| Name: | 2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 133-07-3 | |
| InChi Code: | InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H |
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 (Validation set) |
| nB |
Tab1.Model2: Balanced model (Validation set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Validation set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 1.748 |
experimental value |