OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 2-[(2-Chlorophenyl)methylidene]hydrazine-1-carbothioamide
Chemical Identifiers
Preferred name: 2-[(2-Chlorophenyl)methylidene]hydrazine-1-carbothioamide
DTXSID: DTXSID401035345
DTXCID: DTXCID501519736
CASRN: 5706-78-5
Molecular weight: 213.68
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
37.2 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
0.593
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
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
= 0.526 ≤ 0.6)
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:  14.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 56.2  L/kg

Structural image of Diuron
Diuron

 Neighbor: 2
Measured:  14.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 52.5  L/kg

Structural image of Monolinuron
Monolinuron

 Neighbor: 3
Measured:  17.8 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 67.6  L/kg

Structural image of Linuron
Linuron

 Neighbor: 4
Measured:  191 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 45.7  L/kg

Structural image of 2-Chloroanthraquinone
2-Chloroanthraquinone

 Neighbor: 5
Measured:  200 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 52.5  L/kg

Structural image of 1-Chloroanthraquinone
1-Chloroanthraquinone