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: | 246 | |
|---|---|---|
| Name: | 1,3,5-tribromo-2-(2,3-dibromo-2-methylpropoxy)benzene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 36065-30-2 | |
| InChi Code: | InChI=1S/C10H9Br5O/c1-10(15,4-11)5-16-9-7(13)2-6(12)3-8(9)14/h2-3H,4-5H2,1H3 |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source or prediction |
|---|---|
| B |
experimental value |
| B |
Tab1.Model1: Imbalanced model towards nB-compounds (Training set) |
| B |
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
| Value | Source or prediction |
|---|---|
| 4.361 |
experimental value |