OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 5-chloro-1,2,4-thiadiazol-3-amine
Chemical Identifiers
Preferred name: 5-chloro-1,2,4-thiadiazol-3-amine
DTXSID: DTXSID60312752
DTXCID: DTXCID60263876
CASRN: 50988-13-1
Molecular weight: 135.57
Model Results
Model name: OPERA_BCF
Model source: OPERA2.8
Property name: Bioconcentration Factor
Property description: Bioconcentration factor: the ratio of the chemical concentration in fish as a result of absorption via the respiratory surface to that in water at steady state
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
8.91 L/kg
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.602
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but poor local representation (
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.366 ≤ 0.4)
Model Performance
Bioconcentration Factor Model Results Histogram of Bioconcentration Factor Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.85 0.53 0.84 0.55 0.83 0.64

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  19.5 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 4.17  L/kg

Structural image of 3-Chlorobenzyl alcohol
3-Chlorobenzyl alcohol

 Neighbor: 2
Measured:  19.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 7.94  L/kg

Structural image of 2-Chloropyridine
2-Chloropyridine

 Neighbor: 3
Measured:  2.24 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 9.77  L/kg

Structural image of 3-Chloroaniline
3-Chloroaniline

 Neighbor: 4
Measured:  6.92 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 5.50  L/kg

Structural image of 4-Chloroaniline
4-Chloroaniline

 Neighbor: 5
Measured:  8.91 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 6.03  L/kg

Structural image of 2-Chloroaniline
2-Chloroaniline