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: | 213 | |
|---|---|---|
| Name: | 2-(naphthalen-2-yldisulfanyl)naphthalene | |
| Description: | ||
| Labels: | Training | |
| CAS: | 5586-15-2 | |
| InChi Code: | InChI=1S/C20H14S2/c1-3-7-17-13-19(11-9-15(17)5-1)21-22-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H |
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) |
| 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 |
|---|---|
| 0.385 |
experimental value |