OPERA Model Calculation Details: Bioconcentration Factor

Structural image of Alectinib hydrochloride
Chemical Identifiers
Preferred name: Alectinib hydrochloride
DTXSID: DTXSID10154841
DTXCID: DTXCID2077332
CASRN: 1256589-74-8
Molecular weight: 519.09
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
19.1 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
0.365
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and 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
= 0.245 < 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:  1.58 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 22.9  L/kg

Structural image of Butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo-
Butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo-

 Neighbor: 2
Measured:  28.2 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 17.0  L/kg

Structural image of Bis(4-(dimethylamino)phenyl)methanone
Bis(4-(dimethylamino)phenyl)methanone

 Neighbor: 3
Measured:  14.1 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 417  L/kg

Structural image of Tebufenpyrad
Tebufenpyrad

 Neighbor: 4
Measured:  25.7 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 30.2  L/kg

Structural image of Rotenone
Rotenone

 Neighbor: 5
Measured:  1.20E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 537  L/kg

Structural image of Oxadiazon
Oxadiazon