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

Prediction results
Endpoint | Experimental value | Predicted value | Prediction interval
--- | --- | --- | ---
Daphnia magna LC50 (48 hr) -Log10(mol/L) | N/A | 4,63 | 4,03 ≤ Tox ≤ 5,23
Daphnia magna LC50 (48 hr) mg/L | N/A | 6,75 | 1,70 ≤ Tox ≤ 26,79

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
820 | Descriptors | 5,27 ± 1,42 | 0,763 | 0,603 | 48
827 | Descriptors | 3,70 ± 1,45 | 0,740 | 0,663 | 56
846 | Descriptors | 4,35 ± 1,51 | 0,747 | 0,665 | 67
852 | Descriptors | 4,11 ± 1,54 | 0,810 | 0,738 | 89
856 | Descriptors | 5,05 ± 1,34 | 0,820 | 0,752 | 143
859 | Descriptors | 4,36 ± 1,56 | 0,756 | 0,687 | 207
861 | Descriptors | 5,17 ± 1,49 | 0,761 | 0,713 | 214
862 | Descriptors | 4,89 ± 1,68 | 0,707 | 0,656 | 432

Test chemical

Cluster models with violated constraints
Cluster Model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | # chemicals | Message
--- | --- | --- | --- | --- | --- | ---
760 | Descriptors | 3,76 ± 1,01 | 0,915 | 0,879 | 12 | The following fragments in the test chemical are not present: =C [aliphatic attach], >C= [aromatic attach], -C(=O)- [aromatic attach]
792 | Descriptors | 4,01 ± 1,23 | 0,858 | 0,744 | 19 | The following fragments in the test chemical are not present: =C [aliphatic attach], >C= [aromatic attach], -C(=O)- [aromatic attach]

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 | 0,76
Similarity coefficient ≥ 0.5 | 0,51

*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 | 4,63
82419-36-1 |  | 0,54 | 3,67 | 3,17

## 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 | 0,27
Similarity coefficient ≥ 0.5 | 0,25

*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 | 4,63
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 | 5,15
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 | 7,75