OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 3,5-Diisopropylphenyl methylcarbamate
Chemical Identifiers
Preferred name: 3,5-Diisopropylphenyl methylcarbamate
DTXSID: DTXSID1041471
DTXCID: DTXCID9021471
CASRN: 330-64-3
Molecular weight: 235.327
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
309 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
0.611
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
= 0.575 ≤ 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:  407 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 148  L/kg

Structural image of Isoxathion
Isoxathion

Neighbor: 2
Measured:  288 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 263  L/kg

Structural image of Butamiphos
Butamiphos

Neighbor: 3
Measured:  933 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 562  L/kg

Structural image of O-Ethyl O-(p-nitrophenyl phenyl)phosphonothioate
O-Ethyl O-(p-nitrophenyl phenyl)phosphonothioate

Neighbor: 4
Measured:  32.4 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 417  L/kg

Structural image of Edifenphos
Edifenphos

Neighbor: 5
Measured:  813 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 64.6  L/kg

Structural image of Phoxim
Phoxim