Predicted Fathead minnow LC50 (96 hr) for 520-18-3 from Nearest neighbor method

## Predicted Fathead minnow LC50 (96 hr) for 520-18-3 for Nearest neighbor method

Prediction results
Endpoint | Experimental value | Predicted value
--- | --- | ---
Fathead minnow LC50 (96 hr) -Log10(mol/L) | N/A | 4,77
Fathead minnow LC50 (96 hr) mg/L | N/A | 4,89

Nearest neighbors from the training set
CAS | Structure | Experimental value -Log10(mol/L) | Similarity Coefficient
--- | --- | --- | ---
520-18-3 (test chemical) |  | N/A |
66-76-2 |  | 4,82 | 0,79
525-82-6 |  | 4,80 | 0,75
133-11-9 |  | 4,68 | 0,73

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 | 0,65
Similarity coefficient ≥ 0.5 | 1,16

*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 | 4,77
3179-90-6 |  | 0,71 | 3,84 | 6,27
87-17-2 |  | 0,66 | 7,43 | 5,34
59756-60-4 |  | 0,65 | 4,17 | 4,82
3380-34-5 |  | 0,64 | 5,99 | 6,39
2536-31-4 |  | 0,62 | 5,28 | 5,97
35367-38-5 |  | 0,56 | 2,86 | 5,81
514-10-3 |  | 0,56 | 5,10 | 5,27
52645-53-1 |  | 0,54 | 7,21 | 7,95
1929-73-3 |  | 0,53 | 5,05 | 4,84
94-62-2 |  | 0,51 | 4,56 | 5,84

## 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 | 0,94

*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 | 4,77
66-76-2 |  | 0,79 | 4,82 | 6,41
525-82-6 |  | 0,75 | 4,80 | 5,56
133-11-9 |  | 0,73 | 4,68 | 5,40
97-23-4 |  | 0,73 | 5,94 | 6,00
6491-02-7 |  | 0,73 | 6,08 | 6,07
118-55-8 |  | 0,72 | 5,28 | 5,50
79-95-8 |  | 0,69 | 5,44 | 6,97
70-30-4 |  | 0,68 | 7,29 | 6,36
17109-36-3 |  | 0,68 | 7,69 | 5,73
83-79-4 |  | 0,66 | 7,82 | 6,22