TEST5.1.3 results for DTXCID101350738 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 1,1'-(Nonane-1,9-diyl)bis(3-{4-[(propan-2-yl)oxy]phenyl}pyrrolidine-2,5-dione)

Chemical Identifiers

Preferred name: 1,1'-(Nonane-1,9-diyl)bis(3-{4-[(propan-2-yl)oxy]phenyl}pyrrolidine-2,5-dione)
DTXSID: DTXSID20921849
DTXCID: DTXCID101350738
CASRN: 115906-31-5
Molecular weight: 590.761

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
3.73E-14 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-9.41
Group contribution	-24.0
Nearest neighbor	-6.87
Consensus	-13.4

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	1.08

*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: -13.4 1,1'-(Nonane-1,9-diyl)bis(3-{4-[(propan-...	Similarity: 0.79 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.77 Measured: -12.0 Predicted: -12.1 Flocoumafen	Similarity: 0.76 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.75 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.73 Measured: -5.00 Predicted: -6.47 Benalaxyl
Similarity: 0.69 Measured: -4.75 Predicted: -7.51 Octylbicycloheptenedicarboximide	Similarity: 0.68 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.67 Measured: -6.75 Predicted: -6.92 Bifenthrin	Similarity: 0.67 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.63 Measured: -7.59 Predicted: -7.26 Fenazaquin

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	0.74

*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: -13.4 1,1'-(Nonane-1,9-diyl)bis(3-{4-[(propan-...	Similarity: 0.78 Measured: -6.28 Predicted: -7.13 Diisodecyl phthalate	Similarity: 0.78 Measured: -8.06 Predicted: -9.00 Flucythrinate	Similarity: 0.76 Measured: -6.27 Predicted: -6.72 Diisononyl phthalate	Similarity: 0.74 Measured: -8.23 Predicted: -7.52 Halfenprox	Similarity: 0.74 Measured: -5.26 Predicted: -6.38 Diisooctyl phthalate
Similarity: 0.73 Measured: -6.85 Predicted: -6.55 Di(2-ethylhexyl) phthalate	Similarity: 0.73 Measured: -6.76 Predicted: -6.94 Napropamide	Similarity: 0.73 Measured: -7.00 Predicted: -6.40 Di-n-octyl phthalate	Similarity: 0.69 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.69 Measured: -7.52 Predicted: -5.80 Diphenamid