OPERA Model Calculation Details: Henry's Law Constant

Structural image of 5,7-Bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one
Chemical Identifiers
Preferred name: 5,7-Bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-3-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one
DTXSID: DTXSID801106510
DTXCID: DTXCID301538172
CASRN: 2636-51-3
Molecular weight: 742.639
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
2.82E-09 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
0.1
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
= 0.049 < 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:  1.02E-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: 2
Measured:  4.37E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.03E-08  atm-m3/mole

Structural image of Dioctyl hexanedioate
Dioctyl hexanedioate

 Neighbor: 3
Measured:  4.37E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.58E-07  atm-m3/mole

Structural image of Bis(2-ethylhexyl)hexanedioate
Bis(2-ethylhexyl)hexanedioate

 Neighbor: 4
Measured:  2.04E-11 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.04E-09  atm-m3/mole

Structural image of Fluquinconazole
Fluquinconazole

 Neighbor: 5
Measured:  5.89E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.57E-03  atm-m3/mole

Structural image of Benzo[k]fluoranthene
Benzo[k]fluoranthene