OPERA Model Calculation Details: Henry's Law Constant

Structural image of Thiazole, 4,5-dihydro-2-(4-bromophenyl)-
Chemical Identifiers
Preferred name: Thiazole, 4,5-dihydro-2-(4-bromophenyl)-
DTXSID: DTXSID40242149
DTXCID: DTXCID90164640
CASRN: 96159-83-0
Molecular weight: 242.13
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
1.58E-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
0.414
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
= 0.493 ≤ 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:  4.07E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.25E-08  atm-m3/mole

Structural image of Molinate
Molinate

 Neighbor: 2
Measured:  6.31E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.95E-08  atm-m3/mole

Structural image of 4-Acetylpyridine
4-Acetylpyridine

 Neighbor: 3
Measured:  2.14E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.61E-08  atm-m3/mole

Structural image of 3-Acetylpyridine
3-Acetylpyridine

 Neighbor: 4
Measured:  1.05E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.38E-05  atm-m3/mole

Structural image of Acetophenone
Acetophenone

 Neighbor: 5
Measured:  3.55E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.80E-05  atm-m3/mole

Structural image of 1-Chloronaphthalene
1-Chloronaphthalene