OPERA Model Calculation Details: Henry's Law Constant

Structural image of 2-Bromo-1-methoxynaphthalene
Chemical Identifiers
Preferred name: 2-Bromo-1-methoxynaphthalene
DTXSID: DTXSID50504361
DTXCID: DTXCID40455171
CASRN: 62012-54-8
Molecular weight: 237.096
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
1.23E-04 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
0.726
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and good 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
= 0.617 > 0.6)
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:  1.95E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 8.91E-05  atm-m3/mole

Structural image of 2,6-Dichlorodiphenyl ether
2,6-Dichlorodiphenyl ether

 Neighbor: 2
Measured:  4.07E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.58E-04  atm-m3/mole

Structural image of 2,3-dichlorodiphenyl ether
2,3-dichlorodiphenyl ether

 Neighbor: 3
Measured:  3.16E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 9.12E-05  atm-m3/mole

Structural image of 2-Chlorodiphenyl ether
2-Chlorodiphenyl ether

 Neighbor: 4
Measured:  1.23E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-04  atm-m3/mole

Structural image of 2,5-Dichlorodiphenyl ether
2,5-Dichlorodiphenyl ether

 Neighbor: 5
Measured:  8.91E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.10E-04  atm-m3/mole

Structural image of 3,4-Dichlorodiphenyl ether
3,4-Dichlorodiphenyl ether