OPERA Model Calculation Details: Henry's Law Constant

Structural image of 1-Cyclohexyl-5-fluoropyrimidine-2,4(1H,3H)-dione
Chemical Identifiers
Preferred name: 1-Cyclohexyl-5-fluoropyrimidine-2,4(1H,3H)-dione
DTXSID: DTXSID90555155
DTXCID: DTXCID90505938
CASRN: 63502-76-1
Molecular weight: 212.224
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
1.70E-08 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
0.373
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
= 0.257 < 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:  3.09E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-09  atm-m3/mole

Structural image of Iprodione
Iprodione

 Neighbor: 2
Measured:  3.24E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.48E-07  atm-m3/mole

Structural image of Pyruvic acid
Pyruvic acid

 Neighbor: 3
Measured:  3.89E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.20E-07  atm-m3/mole

Structural image of Methacrylic acid
Methacrylic acid

 Neighbor: 4
Measured:  1.48E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.14E-08  atm-m3/mole

Structural image of Propamocarb
Propamocarb

 Neighbor: 5
Measured:  1.82E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-08  atm-m3/mole

Structural image of Dibutyl 1,2-benzenedicarboxylate
Dibutyl 1,2-benzenedicarboxylate