OPERA Model Calculation Details: Henry's Law Constant

Structural image of Sodium 5-({[(methylamino)(nitroamino)methylidene]amino}methyl)-1,3-thiazole-2-sulfonate
Chemical Identifiers
Preferred name: Sodium 5-({[(methylamino)(nitroamino)methylidene]amino}methyl)-1,3-thiazole-2-sulfonate
DTXSID: DTXSID801349578
DTXCID: DTXCID501778594
CASRN: NOCAS_1349578
Molecular weight: 317.27
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
9.77E-12 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
0.158
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and 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
= 0.077 < 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:  1.82E-12 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.55E-10  atm-m3/mole

Structural image of Chlorfluazuron
Chlorfluazuron

 Neighbor: 2
Measured:  4.90E-12 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.59E-10  atm-m3/mole

Structural image of Benomyl
Benomyl

 Neighbor: 3
Measured:  1.02E-13 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-10  atm-m3/mole

Structural image of Tribenuron-methyl
Tribenuron-methyl

 Neighbor: 4
Measured:  1.55E-11 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.07E-08  atm-m3/mole

Structural image of Ancymidol
Ancymidol

 Neighbor: 5
Measured:  8.51E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.02E-07  atm-m3/mole

Structural image of 2,4-Dinitrophenol
2,4-Dinitrophenol