Predicted Vapor pressure at 25°C for 103840-42-2 from Consensus method

Prediction results
EndpointExperimental valuePredicted value
Vapor pressure at 25°C Log10(mmHg)N/A-7.59
Vapor pressure at 25°C mmHgN/A2.58E-08


Individual Predictions
MethodPredicted value
Log10(mmHg)
Hierarchical clustering-6.93
Group contribution-9.70
Nearest neighbor-6.14


Predictions for the test chemical and for the most similar chemicals in the external test set

If the predicted value matches the experimental values for similar chemicals in the test set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE*
Entire set 0.47
Similarity coefficient ≥ 0.5 0.92
*Mean absolute error in Log10(mmHg)
CASStructureSimilarity
Coefficient
Experimental value
Log10(mmHg)
Predicted value
Log10(mmHg)
103840-42-2
(test chemical)

N/A-7.59
71626-11-40.84-5.00-6.38
110488-70-50.80-8.13-8.49
66230-04-40.79-8.82-8.94
119738-06-60.78-7.23-9.11
120928-09-80.74-7.59-7.67
90035-08-80.73-12.00-12.10
51218-45-20.73-4.50-5.01
130339-07-00.71-5.62-7.11
3691-35-80.70-9.12-7.65
32861-85-10.70-4.85-6.62


Predictions for the test chemical and for the most similar chemicals in the training set

If the predicted value matches the experimental values for similar chemicals in the training set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals MAE*
Entire set 0.40
Similarity coefficient ≥ 0.5 0.47
*Mean absolute error in Log10(mmHg)
CASStructureSimilarity
Coefficient
Experimental value
Log10(mmHg)
Predicted value
Log10(mmHg)
103840-42-2
(test chemical)

N/A-7.59
63782-90-10.81-6.20-5.99
15299-99-70.80-6.76-6.93
51338-27-30.78-5.46-6.13
99607-70-20.78-7.40-6.76
67306-00-70.78-3.89-4.49
111872-58-30.77-8.23-7.81
70124-77-50.77-8.06-9.40
63837-33-20.76-6.08-6.34
23184-66-90.76-5.54-5.74
1928-47-80.76-5.92-5.72