OPERA Model Calculation Details: Vapor Pressure

Structural image of N-([1,1'-Biphenyl]-3-yl)-N-[4-(trifluoromethyl)phenyl]perylen-3-amine
Chemical Identifiers
Preferred name: N-([1,1'-Biphenyl]-3-yl)-N-[4-(trifluoromethyl)phenyl]perylen-3-amine
DTXSID: DTXSID70840632
DTXCID: DTXCID90791374
CASRN: 922184-84-7
Molecular weight: 563.623
Model Results
Model name: OPERA_VP
Model source: OPERA2.8
Property name: Vapor Pressure
Property description: The pressure exerted by a vapor in thermodynamic equilibrium with the liquid phase in a closed system at a given temperature
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
6.03E-11 mmHg
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
0.433
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
= 0.116 < 0.4)
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.91 1.08 0.91 1.08 0.92 1.0

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  2.19E-12 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.02E-10  mmHg

Structural image of Coronene
Coronene

 Neighbor: 2
Measured:  1.00E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.24E-10  mmHg

Structural image of Benzo[g,h,i]perylene
Benzo[g,h,i]perylene

 Neighbor: 3
Measured:  1.00E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 9.12E-10  mmHg

Structural image of Dibenz[a,c]anthracene
Dibenz[a,c]anthracene

 Neighbor: 4
Measured:  9.55E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 3.47E-10  mmHg

Structural image of Dibenz[a,h]anthracene
Dibenz[a,h]anthracene

 Neighbor: 5
Measured:  1.45E-10 mmHg
Predicted: Five fold cross validation prediction for the neighbor
 1.66E-09  mmHg

Structural image of Anthracene, 9,10-diphenyl-
Anthracene, 9,10-diphenyl-