TEST5.1.3 results for DTXCID80114770 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Benzo(a)pyrene, 6-iodo-

Chemical Identifiers

Preferred name: Benzo(a)pyrene, 6-iodo-
DTXSID: DTXSID20192279
DTXCID: DTXCID80114770
CASRN: 39000-82-3
Molecular weight: 378.212

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
N/A
2.19E-10 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	N/A
Group contribution	-10.5
Nearest neighbor	-8.85
Consensus	-9.66

Model Performance

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	0.51

*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: -9.66 Benzo(a)pyrene, 6-iodo-	Similarity: 0.78 Measured: -8.24 Predicted: -8.15 Benzo[e]pyrene	Similarity: 0.71 Measured: -4.50 Predicted: -3.85 2-Monoiododibenzo-p-dioxin	Similarity: 0.68 Measured: -11.7 Predicted: -12.1 Coronene	Similarity: 0.67 Measured: -6.68 Predicted: -7.96 Benz(a)anthracene	Similarity: 0.67 Measured: -8.21 Predicted: -7.95 Chrysene
Similarity: 0.63 Measured: -3.87 Predicted: -4.19 Acridine	Similarity: 0.62 Measured: -9.85 Predicted: -9.00 Anthracene, 9,10-diphenyl-	Similarity: 0.57 Measured: -5.27 Predicted: -4.72 2-Methylanthracene	Similarity: 0.57 Measured: -6.19 Predicted: -5.96 2-tert-Butylanthracene	Similarity: 0.56 Measured: -3.92 Predicted: -4.31 Phenanthrene

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	0.66

*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: -9.66 Benzo(a)pyrene, 6-iodo-	Similarity: 0.78 Measured: -8.26 Predicted: -8.46 Benzo[a]pyrene	Similarity: 0.77 Measured: -8.28 Predicted: -8.35 Perylene	Similarity: 0.76 Measured: -10.0 Predicted: -9.34 Benzo[g,h,i]perylene	Similarity: 0.75 Measured: -8.32 Predicted: -8.19 1-Hydroxypyrene	Similarity: 0.72 Measured: -10.0 Predicted: -9.13 Dibenz[a,c]anthracene
Similarity: 0.72 Measured: -5.35 Predicted: -7.06 Pyrene	Similarity: 0.72 Measured: -9.02 Predicted: -9.25 Dibenz[a,h]anthracene	Similarity: 0.66 Measured: -8.60 Predicted: -7.87 Naphthacene	Similarity: 0.66 Measured: -7.68 Predicted: -7.35 Triphenylene	Similarity: 0.65 Measured: -6.30 Predicted: -7.97 Benzo(b)fluoranthene