TEST5.1.3 results for DTXCID006307 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: 2,6-Dimethylaniline
DTXSID: DTXSID8026307
DTXCID: DTXCID006307
CASRN: 87-62-7
Molecular weight: 121.183

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
0.130 mmHg (EPI Suite v 4.00, set=Training, CASRN=87-62-7)
0.0826 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-1.07
Group contribution	-1.44
Nearest neighbor	-0.743
Consensus	-1.08

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	0.40

*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: -0.886 Predicted: -1.08 2,6-Dimethylaniline	Similarity: 0.81 Measured: -3.26 Predicted: -3.11 2,3-Diaminotoluene	Similarity: 0.80 Measured: -0.690 Predicted: -1.10 2-Chloroaniline	Similarity: 0.79 Measured: -1.13 Predicted: -1.25 3-Methoxyaniline	Similarity: 0.69 Measured: -0.544 Predicted: -1.58 4-Methylbenzenamine	Similarity: 0.69 Measured: -1.55 Predicted: -1.96 3,4-Dimethylaniline
Similarity: 0.66 Measured: -1.98 Predicted: -2.27 4-Ethoxyaniline	Similarity: 0.60 Measured: -4.77 Predicted: -3.90 5-Aminoquinoline	Similarity: 0.58 Measured: 0.0930 Predicted: 0.443 3,4-Dimethylpyridine	Similarity: 0.52 Measured: 1.39 Predicted: 1.47 2-Fluorotoluene	Similarity: 0.50 Measured: -0.959 Predicted: -0.663 m-Cresol

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	0.23

*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: -0.886 Predicted: -1.08 2,6-Dimethylaniline	Similarity: 0.96 Measured: -1.13 Predicted: -1.06 2,3-Xylidine	Similarity: 0.92 Measured: -0.585 Predicted: -0.870 2-Methylaniline	Similarity: 0.87 Measured: -0.519 Predicted: -0.787 3-Methylaniline	Similarity: 0.85 Measured: -0.770 Predicted: -1.05 2-Ethylaniline	Similarity: 0.85 Measured: -2.61 Predicted: -3.10 2,6-Toluenediamine
Similarity: 0.83 Measured: -2.05 Predicted: -1.76 2,4,5-Trimethylaniline	Similarity: 0.80 Measured: -1.10 Predicted: -1.17 2-Anisidine	Similarity: 0.79 Measured: -2.68 Predicted: -2.76 1,3-Benzenediamine	Similarity: 0.77 Measured: -3.77 Predicted: -3.43 2,4-Diaminotoluene	Similarity: 0.76 Measured: -1.18 Predicted: -1.03 3-Chloroaniline