OPERA Model Calculation Details: Henry's Law Constant

Structural image of 1-(Methylsulfanyl)-4-[(propan-2-yl)sulfanyl]benzene
Chemical Identifiers
Preferred name: 1-(Methylsulfanyl)-4-[(propan-2-yl)sulfanyl]benzene
DTXSID: DTXSID40509269
DTXCID: DTXCID70460076
CASRN: 70398-91-3
Molecular weight: 198.34
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
3.89E-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
0.813
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
= 0.712 > 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:  1.82E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.34E-04  atm-m3/mole

Structural image of Acenaphthene
Acenaphthene

 Neighbor: 2
Measured:  5.13E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-04  atm-m3/mole

Structural image of 2-Methylnaphthalene
2-Methylnaphthalene

 Neighbor: 3
Measured:  3.47E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.61E-04  atm-m3/mole

Structural image of 1,5-Dimethylnaphthalene
1,5-Dimethylnaphthalene

 Neighbor: 4
Measured:  9.12E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.79E-04  atm-m3/mole

Structural image of 2,3-Dimethylnaphthalene
2,3-Dimethylnaphthalene

 Neighbor: 5
Measured:  3.09E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-04  atm-m3/mole

Structural image of Biphenyl
Biphenyl