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: | 139 | |
|---|---|---|
| Name: | N-[4-({2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-1-hydroxybutylidene}amino)-2-hydroxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 346-10-1 | |
| InChi Code: | InChI=1S/C30H37F7N2O4/c1-8-22(43-23-14-11-17(26(4,5)9-2)15-19(23)27(6,7)10-3)24(41)38-18-12-13-20(21(40)16-18)39-25(42)28(31,32)29(33,34)30(35,36)37/h11-16,22,40H,8-10H2,1-7H3,(H,38,41)(H,39,42) |
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 |
|---|---|
| 0.489 |
experimental value |