OPERA Model Calculation Details: Bioconcentration Factor

Structural image of 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
Chemical Identifiers
Preferred name: 4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
DTXSID: DTXSID10983279
DTXCID: DTXCID301410522
CASRN: 6466-94-0
Molecular weight: 426.729
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
1.51E03 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
0.359
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
= 0.222 < 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:  2.29E04 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 5.01E03  L/kg

Structural image of 1,3,5-Tri-tert-butylbenzene
1,3,5-Tri-tert-butylbenzene

 Neighbor: 2
Measured:  6.61E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.72E03  L/kg

Structural image of 2,2,4,4,6,8,8-Heptamethylnonane
2,2,4,4,6,8,8-Heptamethylnonane

 Neighbor: 3
Measured:  501 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 309  L/kg

Structural image of TRIHEXYLSILANOL
TRIHEXYLSILANOL

 Neighbor: 4
Measured:  14.5 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 112  L/kg

Structural image of Diisodecyl phthalate
Diisodecyl phthalate

 Neighbor: 5
Measured:  6.03E03 L/kg
Predicted: Five fold cross validation prediction for the neighbor
 3.89E03  L/kg

Structural image of [1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)-
[1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)-