OPERA Model Calculation Details: Henry's Law Constant

Structural image of 2-(2-{4-[(2-Chloroethyl)(methyl)amino]phenyl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium hydrogen sulfate
Chemical Identifiers
Preferred name: 2-(2-{4-[(2-Chloroethyl)(methyl)amino]phenyl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium hydrogen sulfate
DTXSID: DTXSID301004234
DTXCID: DTXCID401431137
CASRN: 83969-10-2
Molecular weight: 450.98
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
1.66E-07 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
0.385
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
= 0.304 < 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:  7.94E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.47E-08  atm-m3/mole

Structural image of Pretilachlor
Pretilachlor

 Neighbor: 2
Measured:  5.13E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.76E-09  atm-m3/mole

Structural image of Butachlor
Butachlor

 Neighbor: 3
Measured:  9.77E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-07  atm-m3/mole

Structural image of Amitraz
Amitraz

 Neighbor: 4
Measured:  2.04E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.95E-04  atm-m3/mole

Structural image of Methoxychlor
Methoxychlor

 Neighbor: 5
Measured:  4.57E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.00E-05  atm-m3/mole

Structural image of Benzo[a]pyrene
Benzo[a]pyrene