OPERA Model Calculation Details: Henry's Law Constant

Structural image of 1-(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)ethanone
Chemical Identifiers
Preferred name: 1-(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)ethanone
DTXSID: DTXSID001202413
DTXCID: DTXCID301633845
CASRN: 261761-77-7
Molecular weight: 324.093
Model Results
Model name: OPERA_HL
Model source: OPERA2.8
Property name: Henry's Law Constant
Property description: Henry's law volatility constant (Hv). A common way to define a Hv is dividing the partial pressure by the aqueous-phase concentration
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
1.41E-03 atm-m3/mole
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
0.287
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
= 0.151 < 0.4)
Model Performance
Henry's Law Constant Model Results Histogram of Henry's Law Constant Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.84 1.91 0.84 1.96 0.85 1.82

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  0.0288 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 0.0794  atm-m3/mole

Structural image of Isoflurane
Isoflurane

 Neighbor: 2
Measured:  4.27E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.45E-05  atm-m3/mole

Structural image of 2H-Perfluoro-2-propanol
2H-Perfluoro-2-propanol

 Neighbor: 3
Measured:  0.501 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 0.0347  atm-m3/mole

Structural image of 3,3-Dichloro-1,1,1,2,2-pentafluoropropane
3,3-Dichloro-1,1,1,2,2-pentafluoropropane

 Neighbor: 4
Measured:  2.24E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.79E-05  atm-m3/mole

Structural image of 2:1 Fluorotelomer alcohol
2:1 Fluorotelomer alcohol

 Neighbor: 5
Measured:  3.31E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-03  atm-m3/mole

Structural image of Perfluoroacetyl fluoride
Perfluoroacetyl fluoride