TEST5.1.3 results for DTXCID20455336 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 10-Methylanthracene-9-carbonitrile

Chemical Identifiers

Preferred name: 10-Methylanthracene-9-carbonitrile
DTXSID: DTXSID30504526
DTXCID: DTXCID20455336
CASRN: 1467-01-2
Molecular weight: 217.271

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
1.57E-07 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.50
Group contribution	-6.39
Nearest neighbor	-6.52
Consensus	-6.80

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	0.44

*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: -6.80 10-Methylanthracene-9-carbonitrile	Similarity: 0.63 Measured: -8.21 Predicted: -7.95 Chrysene	Similarity: 0.63 Measured: -6.68 Predicted: -7.96 Benz(a)anthracene	Similarity: 0.61 Measured: -3.87 Predicted: -4.19 Acridine	Similarity: 0.61 Measured: -8.24 Predicted: -8.15 Benzo[e]pyrene	Similarity: 0.60 Measured: -9.85 Predicted: -9.00 Anthracene, 9,10-diphenyl-
Similarity: 0.58 Measured: -5.27 Predicted: -4.72 2-Methylanthracene	Similarity: 0.58 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.57 Measured: -6.19 Predicted: -5.96 2-tert-Butylanthracene	Similarity: 0.56 Measured: -7.59 Predicted: -7.26 Fenazaquin	Similarity: 0.55 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	0.98

*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: -6.80 10-Methylanthracene-9-carbonitrile	Similarity: 0.69 Measured: -5.32 Predicted: -6.99 Bromoxynil octanoate	Similarity: 0.69 Measured: -4.25 Predicted: -4.04 Benzo(f)quinoline	Similarity: 0.65 Measured: -10.0 Predicted: -9.13 Dibenz[a,c]anthracene	Similarity: 0.64 Measured: -9.02 Predicted: -9.25 Dibenz[a,h]anthracene	Similarity: 0.64 Measured: -3.66 Predicted: -4.06 Benzo[h]quinoline
Similarity: 0.64 Measured: -12.1 Predicted: -10.0 Azoxystrobin	Similarity: 0.64 Measured: -4.68 Predicted: -3.95 Phenanthridine	Similarity: 0.63 Measured: -6.24 Predicted: -3.65 Chlorothalonil	Similarity: 0.63 Measured: -7.68 Predicted: -7.35 Triphenylene	Similarity: 0.62 Measured: -8.60 Predicted: -7.87 Naphthacene