## Predicted Daphnia magna LC50 (48 hr) for 520-18-3 from Group contribution method

Prediction results
Endpoint | Experimental value | Predicted value | Prediction interval
--- | --- | --- | ---
Daphnia magna LC50 (48 hr) -Log10(mol/L) | N/A | 4,95 | 3,05 ≤ Tox ≤ 6,85
Daphnia magna LC50 (48 hr) mg/L | N/A | 3,20 | 0,04 ≤ Tox ≤ 252,71

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
Group contribution | Descriptors | 4,95 ± 1,90 | 0,719 | 0,380 | 384

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 | 0,88
Similarity coefficient ≥ 0.5 | 2,20

*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 | 4,95
82419-36-1 |  | 0,54 | 3,67 | 5,87

## 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.

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
520-18-3 (test chemical) |  |  | N/A | 4,95
60-54-8 |  | 0,70 | 6,43 | N/A
57-62-5 |  | 0,69 | 3,57 | N/A
56-53-1 |  | 0,66 | 5,37 | N/A
81-81-2 |  | 0,63 | 2,96 | N/A
126-07-8 |  | 0,58 | 2,51 | N/A
37517-30-9 |  | 0,55 | 3,82 | N/A
134308-13-7 |  | 0,54 | 4,14 | N/A
42200-33-9 |  | 0,53 | 3,28 | N/A
3380-34-5 |  | 0,53 | 6,11 | N/A
83-79-4 |  | 0,52 | 8,03 | N/A