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: | 891 | |
|---|---|---|
| Name: | 5-chloro-3-[(E)-2-(1,5-dihydroxynaphthalen-2-yl)diazen-1-yl]-2-hydroxybenzene-1-sulfonic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 25747-06-2 | |
| InChi Code: | InChI=1S/C16H11ClN2O6S/c17-8-6-12(16(22)14(7-8)26(23,24)25)19-18-11-5-4-9-10(15(11)21)2-1-3-13(9)20/h1-7,20-22H,(H,23,24,25)/b19-18+ |
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) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Training set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Out of bag set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 0.58 |
experimental value |