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: | 986 | |
|---|---|---|
| Name: | (3E)-1,7,7-trimethyl-3-(phenylmethylidene)bicyclo[2.2.1]heptan-2-one | |
| Description: | ||
| Labels: | Training | |
| CAS: | 15087-24-8 | |
| InChi Code: | InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11+ |
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) |
| 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 |
|---|---|
| 2.44 |
experimental value |