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: | 186 | |
|---|---|---|
| Name: | 2-benzoyl-5-(octyloxy)phenol | |
| Description: | ||
| Labels: | Training | |
| CAS: | 1843-05-6 | |
| InChi Code: | InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 |
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) |
| 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 |
|---|---|
| 2.119 |
experimental value |