Predicted Daphnia magna LC50 (48 hr) for 480-19-3 from Nearest neighbor method

## Predicted Daphnia magna LC50 (48 hr) for 480-19-3 for Nearest neighbor method

Prediction results
Endpoint | Experimental value | Predicted value
--- | --- | ---
Daphnia magna LC50 (48 hr) -Log10(mol/L) | N/A | 4,17
Daphnia magna LC50 (48 hr) mg/L | N/A | 21,40

Nearest neighbors from the training set
CAS | Structure | Experimental value -Log10(mol/L) | Similarity Coefficient
--- | --- | --- | ---
480-19-3 (test chemical) |  | N/A |
60-54-8 |  | 6,43 | 0,72
57-62-5 |  | 3,57 | 0,72
126-07-8 |  | 2,51 | 0,67

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 | 0,72
Similarity coefficient ≥ 0.5 | 0,78

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
480-19-3 (test chemical) |  |  | N/A | 4,17
82419-36-1 |  | 0,58 | 3,67 | 4,58
5289-74-7 |  | 0,52 | 5,29 | 4,97
98079-51-7 |  | 0,52 | 3,43 | 5,77
20830-75-5 |  | 0,51 | 4,57 | 4,70
77501-63-4 |  | 0,51 | 5,03 | 4,85

## 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 | 0,65
Similarity coefficient ≥ 0.5 | 0,84

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
480-19-3 (test chemical) |  |  | N/A | 4,17
60-54-8 |  | 0,72 | 6,43 | N/A
57-62-5 |  | 0,72 | 3,57 | N/A
126-07-8 |  | 0,67 | 2,51 | N/A
56-53-1 |  | 0,65 | 5,37 | 6,07
81-81-2 |  | 0,64 | 2,96 | N/A
37517-30-9 |  | 0,61 | 3,82 | N/A
83-79-4 |  | 0,60 | 8,03 | 7,04
42200-33-9 |  | 0,59 | 3,28 | N/A
72956-09-3 |  | 0,55 | 5,13 | N/A
134308-13-7 |  | 0,55 | 4,14 | N/A