OPERA Model Calculation Details: Bioconcentration Factor

Structural image of rel-5-(1,1-Dimethylheptyl)-2-[(1R,3R)-3-hydroxycyclohexyl]phenol
Chemical Identifiers
Preferred name: rel-5-(1,1-Dimethylheptyl)-2-[(1R,3R)-3-hydroxycyclohexyl]phenol
DTXSID: DTXSID70867920
DTXCID: DTXCID801476371
CASRN: 70434-83-2
Molecular weight: 318.501
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
513 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
0.516
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
= 0.407 ≤ 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:  79.4 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 1.07E03  L/kg

Structural image of Octabenzone
Octabenzone

 Neighbor: 2
Measured:  1.05E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 427  L/kg

Structural image of 2,6-Dicyclohexylphenol
2,6-Dicyclohexylphenol

 Neighbor: 3
Measured:  380 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 575  L/kg

Structural image of 4-Nonylphenol
4-Nonylphenol

 Neighbor: 4
Measured:  3.31E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 468  L/kg

Structural image of 4-Hexyl-4'-cyanobiphenyl
4-Hexyl-4'-cyanobiphenyl

 Neighbor: 5
Measured:  1.32E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 182  L/kg

Structural image of N,N'-Diphenyl-p-phenylenediamine
N,N'-Diphenyl-p-phenylenediamine