TEST5.1.3 results for DTXCID30368049 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: BAS 01128390
DTXSID: DTXSID50417200
DTXCID: DTXCID30368049
CASRN: 5876-05-1
Molecular weight: 326.37

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
5.71E-09 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-9.08
Group contribution	N/A
Nearest neighbor	-7.41
Consensus	-8.24

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

* Note: no sufficiently similar chemicals are available

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	0.53

*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: -8.24 BAS 01128390	Similarity: 0.64 Measured: -7.13 Predicted: -7.28 Bifenazate	Similarity: 0.61 Measured: -7.95 Predicted: -7.07 Imazamethabenz-methyl	Similarity: 0.60 Measured: -7.15 Predicted: N/A Thiophanate-methyl	Similarity: 0.56 Measured: -3.36 Predicted: -3.97 1,2-Diphenylhydrazine	Similarity: 0.55 Measured: -7.65 Predicted: -7.17 Tebufenozide
Similarity: 0.55 Measured: -8.38 Predicted: -7.83 Isoxaben