Predicted Bioconcentration factor for 103840-42-2 from Consensus method

Prediction results
EndpointExperimental valuePredicted value
Bioaccumulation factor Log10N/A2.20
Bioaccumulation factor N/A159.42


Individual Predictions
MethodPredicted value
Log10
Hierarchical clustering2.13
Single model2.05
Group contribution2.64
Nearest neighbor1.99


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 0.51
Similarity coefficient ≥ 0.5 0.66
*Mean absolute error in Log10
CASStructureSimilarity
Coefficient
Experimental value
Log10
Predicted value
Log10
103840-42-2
(test chemical)

N/A2.20
90-94-80.751.592.22
67306-00-70.732.202.97
95737-68-10.733.142.29
26850-12-40.700.730.30
96-69-50.680.82N/A
3010-80-80.653.953.17
29761-21-50.642.631.64
1241-94-70.612.691.72
5124-25-40.581.531.01
1116-76-30.561.971.97


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 0.42
Similarity coefficient ≥ 0.5 0.52
*Mean absolute error in Log10
CASStructureSimilarity
Coefficient
Experimental value
Log10
Predicted value
Log10
103840-42-2
(test chemical)

N/A2.20
1843-05-60.792.121.68
67564-91-40.743.032.85
40690-89-90.700.831.36
3319-31-10.700.021.06
26761-40-00.700.861.24
66230-04-40.703.172.44
26967-76-00.701.451.91
117-81-70.701.991.16
119-47-10.692.602.84
85-83-60.680.751.13