OPERA Model Calculation Details: Henry's Law Constant

Structural image of Dibutyl ethenylphosphonate
Chemical Identifiers
Preferred name: Dibutyl ethenylphosphonate
DTXSID: DTXSID90498699
DTXCID: DTXCID30449509
CASRN: 682-76-8
Molecular weight: 220.249
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
1.15E-06 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
0.44
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
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
= 0.462 ≤ 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:  6.76E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.45E-07  atm-m3/mole

Structural image of Tripropyl phosphate
Tripropyl phosphate

 Neighbor: 2
Measured:  3.63E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.62E-07  atm-m3/mole

Structural image of Triethyl phosphate
Triethyl phosphate

 Neighbor: 3
Measured:  4.90E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.23E-05  atm-m3/mole

Structural image of 2-Isobutyl-3-methoxypyrazine
2-Isobutyl-3-methoxypyrazine

 Neighbor: 4
Measured:  1.48E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.27E-06  atm-m3/mole

Structural image of Pyrazine, 2-ethyl-3-methoxy-
Pyrazine, 2-ethyl-3-methoxy-

 Neighbor: 5
Measured:  2.95E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.89E-04  atm-m3/mole

Structural image of Tribufos
Tribufos