OPERA Model Calculation Details: Henry's Law Constant

Structural image of (3R,4R)-Tetrahydro-3,4-furandiol
Chemical Identifiers
Preferred name: (3R,4R)-Tetrahydro-3,4-furandiol
DTXSID: DTXSID701302599
DTXCID: DTXCID001732666
CASRN: 473-85-8
Molecular weight: 104.105
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
2.40E-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
0.5
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but 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
= 0.368 ≤ 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:  6.03E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 9.12E-08  atm-m3/mole

Structural image of Ethylene glycol
Ethylene glycol

 Neighbor: 2
Measured:  1.74E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-06  atm-m3/mole

Structural image of Ethylenediamine
Ethylenediamine

 Neighbor: 3
Measured:  1.74E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-09  atm-m3/mole

Structural image of Glycerol
Glycerol

 Neighbor: 4
Measured:  5.75E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.72E-07  atm-m3/mole

Structural image of 3-Methoxyphenol
3-Methoxyphenol

 Neighbor: 5
Measured:  2.40E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.72E-07  atm-m3/mole

Structural image of Acetaldehyde, hydroxy-
Acetaldehyde, hydroxy-