## Predicted Fathead minnow LC50 (96 hr) for 520-18-3 from FDA method

Prediction results
Endpoint | Experimental value | Predicted value | Prediction interval
--- | --- | --- | ---
Fathead minnow LC50 (96 hr) -Log10(mol/L) | N/A | 5,11 | 4,13 ≤ Tox ≤ 6,09
Fathead minnow LC50 (96 hr) mg/L | N/A | 2,23 | 0,24 ≤ Tox ≤ 21,21

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
FDA model | Descriptors | 5,11 ± 0,98 | 0,883 | 0,822 | 30

Test chemical

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 | 0,66
Similarity coefficient ≥ 0.5 | 1,32

*Mean absolute error in -Log10(mol/L)

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
520-18-3 (test chemical) |  |  | N/A | 5,11
3179-90-6 |  | 0,71 | 3,84 | 6,66
87-17-2 |  | 0,66 | 7,43 | 5,00
59756-60-4 |  | 0,65 | 4,17 | 5,15
3380-34-5 |  | 0,64 | 5,99 | 5,18
2536-31-4 |  | 0,62 | 5,28 | 5,33
35367-38-5 |  | 0,56 | 2,86 | 5,71
514-10-3 |  | 0,56 | 5,10 | 5,49
52645-53-1 |  | 0,54 | 7,21 | 7,84
1929-73-3 |  | 0,53 | 5,05 | 5,42
94-62-2 |  | 0,51 | 4,56 | 6,45

## 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 | 0,70
Similarity coefficient ≥ 0.5 | 1,09

*Mean absolute error in -Log10(mol/L)

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
520-18-3 (test chemical) |  |  | N/A | 5,11
66-76-2 |  | 0,79 | 4,82 | 7,34
525-82-6 |  | 0,75 | 4,80 | 5,30
133-11-9 |  | 0,73 | 4,68 | 5,19
97-23-4 |  | 0,73 | 5,94 | 5,97
6491-02-7 |  | 0,73 | 6,08 | 5,93
118-55-8 |  | 0,72 | 5,28 | 4,77
79-95-8 |  | 0,69 | 5,44 | 5,96
70-30-4 |  | 0,68 | 7,29 | 6,39
17109-36-3 |  | 0,68 | 7,69 | 5,29
83-79-4 |  | 0,66 | 7,82 | 4,97