OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 2-[Bis(2-chloroethyl)amino]-1,3,2lambda~5~-oxazaphosphepan-2-one
Chemical Identifiers
Preferred name: 2-[Bis(2-chloroethyl)amino]-1,3,2lambda~5~-oxazaphosphepan-2-one
DTXSID: DTXSID40991029
DTXCID: DTXCID001418115
CASRN: 70772-73-5
Molecular weight: 275.11
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
2.95 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
0.55
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
= 0.352 ≤ 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:  1.29 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.57  L/kg

Structural image of Tris(2-chloroethyl) phosphate
Tris(2-chloroethyl) phosphate

 Neighbor: 2
Measured:  0.501 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.78  L/kg

Structural image of Dichlorvos
Dichlorvos

 Neighbor: 3
Measured:  7.94 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 2.45  L/kg

Structural image of Tris(2-chloroisopropyl)phosphate
Tris(2-chloroisopropyl)phosphate

 Neighbor: 4
Measured:  7.94 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 9.77  L/kg

Structural image of Atrazine
Atrazine

 Neighbor: 5
Measured:  14.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 52.5  L/kg

Structural image of Monolinuron
Monolinuron