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: | 201 | |
|---|---|---|
| Name: | 1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 3389-71-7 | |
| InChi Code: | InChI=1S/C7H2Cl6/c8-3-4(9)6(11)2-1-5(3,10)7(6,12)13/h1-2H |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source 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
| Value | Source or prediction |
|---|---|
| 3.806 |
experimental value |