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

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

Prediction results
Endpoint Experimental value Predicted value
Bioaccumulation factor Log10 N/A 2.20
Bioaccumulation factor N/A 159.42


Individual Predictions
Method Predicted value
Log10
Hierarchical clustering 2.13
Single model 2.05
Group contribution 2.64
Nearest neighbor 1.99


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
CAS Structure Similarity
Coefficient
Experimental value
Log10
Predicted value
Log10
103840-42-2
(test chemical)

N/A 2.20
90-94-8 0.75 1.59 2.22
67306-00-7 0.73 2.20 2.97
95737-68-1 0.73 3.14 2.29
26850-12-4 0.70 0.73 0.30
96-69-5 0.68 0.82 N/A
3010-80-8 0.65 3.95 3.17
29761-21-5 0.64 2.63 1.64
1241-94-7 0.61 2.69 1.72
5124-25-4 0.58 1.53 1.01
1116-76-3 0.56 1.97 1.97


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
CAS Structure Similarity
Coefficient
Experimental value
Log10
Predicted value
Log10
103840-42-2
(test chemical)

N/A 2.20
1843-05-6 0.79 2.12 1.68
67564-91-4 0.74 3.03 2.85
40690-89-9 0.70 0.83 1.36
3319-31-1 0.70 0.02 1.06
26761-40-0 0.70 0.86 1.24
66230-04-4 0.70 3.17 2.44
26967-76-0 0.70 1.45 1.91
117-81-7 0.70 1.99 1.16
119-47-1 0.69 2.60 2.84
85-83-6 0.68 0.75 1.13