TEST 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: TEST_VP
Model source: TEST5.1.3
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 TEST5.1.3
 N/A
Predicted value: Predicted value from the model
1.23E-15 mmHg
Combined applicability domain:  Combined applicability domain from multiple AD measures
Compound is inside TEST applicability domains
Consensus predictions
Predictions used in consensus prediction
Method Predicted value log10(mmHg)
Hierarchical clustering -11.7
Group contribution -18.2
Nearest neighbor -14.9
Consensus -14.9
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Consensus model statistics
Training (80%) Test (20%)
R2 RMSE MAE Coverage R2 RMSE MAE Coverage
0.97 0.61 0.40 0.98 0.95 0.82 0.50 0.97

Nearest Neighbors from Test Set
Prediction results for nearest neighbors from the test set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.50
Similarity coefficient ≥ 0.5 0.86
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -14.9
Structural image of N-([1,1'-Biphenyl]-3-yl)-N-[4-(trifluoro...
N-([1,1'-Biphenyl]-3-yl)-N-[4-(trifluoro... 		Similarity: 0.82
Measured: -12.0
Predicted: -12.1
Structural image of Flocoumafen
Flocoumafen 		Similarity: 0.82
Measured: -9.85
Predicted: -9.00
Structural image of Anthracene, 9,10-diphenyl-
Anthracene, 9,10-diphenyl- 		Similarity: 0.79
Measured: -8.24
Predicted: -8.15
Structural image of Benzo[e]pyrene
Benzo[e]pyrene 		Similarity: 0.77
Measured: -7.23
Predicted: -9.11
Structural image of Quizalofop-tefuryl
Quizalofop-tefuryl 		Similarity: 0.72
Measured: -6.68
Predicted: -7.96
Structural image of Benz(a)anthracene
Benz(a)anthracene
Similarity: 0.72
Measured: -8.21
Predicted: -7.95
Structural image of Chrysene
Chrysene 		Similarity: 0.71
Measured: -7.59
Predicted: -7.26
Structural image of Fenazaquin
Fenazaquin 		Similarity: 0.70
Measured: -9.13
Predicted: -8.01
Structural image of Chlorophacinone
Chlorophacinone 		Similarity: 0.70
Measured: -8.82
Predicted: -8.89
Structural image of Es-fenvalerate
Es-fenvalerate 		Similarity: 0.68
Measured: -9.99
Predicted: -7.38
Structural image of Diphacinone
Diphacinone
Nearest Neighbors from Training Set
Prediction results for nearest neighbors from the training set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.40
Similarity coefficient ≥ 0.5 0.48
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -14.9
Structural image of N-([1,1'-Biphenyl]-3-yl)-N-[4-(trifluoro...
N-([1,1'-Biphenyl]-3-yl)-N-[4-(trifluoro... 		Similarity: 0.83
Measured: -17.0
Predicted: -16.7
Structural image of Anthra[2,1,9-mna]naphth[2,3-h]acridine-5...
Anthra[2,1,9-mna]naphth[2,3-h]acridine-5... 		Similarity: 0.83
Measured: -17.7
Predicted: -17.1
Structural image of Vat Blue 4
Vat Blue 4 		Similarity: 0.81
Measured: -10.0
Predicted: -9.13
Structural image of Dibenz[a,c]anthracene
Dibenz[a,c]anthracene 		Similarity: 0.81
Measured: -9.02
Predicted: -9.25
Structural image of Dibenz[a,h]anthracene
Dibenz[a,h]anthracene 		Similarity: 0.79
Measured: -8.26
Predicted: -8.46
Structural image of Benzo[a]pyrene
Benzo[a]pyrene
Similarity: 0.79
Measured: -8.28
Predicted: -8.35
Structural image of Perylene
Perylene 		Similarity: 0.77
Measured: -10.0
Predicted: -9.34
Structural image of Benzo[g,h,i]perylene
Benzo[g,h,i]perylene 		Similarity: 0.75
Measured: -7.37
Predicted: -8.19
Structural image of 3-Methylcholanthrene
3-Methylcholanthrene 		Similarity: 0.74
Measured: -7.30
Predicted: -6.97
Structural image of Anthracene, 9-phenyl-
Anthracene, 9-phenyl- 		Similarity: 0.74
Measured: -8.23
Predicted: -7.52
Structural image of Halfenprox
Halfenprox