Predicted Bioaccumulation factor for 117-39-5 from Nearest neighbor method

## Predicted Bioaccumulation factor for 117-39-5 for Nearest neighbor method

Prediction results
Endpoint | Experimental value | Predicted value
--- | --- | ---
Bioaccumulation factor Log10 | N/A | 0,62
Bioaccumulation factor | N/A | 4,16

Nearest neighbors from the training set
CAS | Structure | Experimental value Log10 | Similarity Coefficient
--- | --- | --- | ---
117-39-5 (test chemical) |  | N/A |
25747-06-2 |  | 0,58 | 0,70
128-86-9 |  | 0,31 | 0,62
10319-14-9 |  | 0,97 | 0,62

Descriptor values for test chemical

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

### If similar test set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.

Chemicals | MAE*
--- | ---
Entire set | 0,60
Similarity coefficient ≥ 0.5 | 1,25

*Mean absolute error in Log10

CAS | Structure | Similarity Coefficient | Experimental value Log10 | Predicted value Log10
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | N/A | 0,62
13464-24-9 |  | 0,67 | 1,59 | 3,69
97-23-4 |  | 0,58 | 2,10 | 1,72
70-30-4 |  | 0,56 | 2,12 | 4,58
16014-23-6 |  | 0,50 | 0,84 | 0,92

## 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 | 0,55
Similarity coefficient ≥ 0.5 | 0,62

*Mean absolute error in Log10

CAS | Structure | Similarity Coefficient | Experimental value Log10 | Predicted value Log10
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | N/A | 0,62
25747-06-2 |  | 0,70 | 0,58 | 0,28
128-86-9 |  | 0,62 | 0,31 | 0,09
10319-14-9 |  | 0,62 | 0,97 | 1,29
134-47-4 |  | 0,61 | -0,23 | 0,94
59722-76-8 |  | 0,60 | 1,99 | 2,29
131-57-7 |  | 0,57 | 2,09 | 1,79
1843-05-6 |  | 0,52 | 2,12 | 1,27
92-77-3 |  | 0,52 | 0,70 | 1,98
129-43-1 |  | 0,52 | 2,37 | 2,07
24019-05-4 |  | 0,51 | 1,92 | 0,78