## Predicted Daphnia magna LC50 (48 hr) for C11H16O3_1595690112148 from Hierarchical clustering method

Prediction results
Endpoint | Experimental value | Predicted value | Prediction interval
--- | --- | --- | ---
Daphnia magna LC50 (48 hr) -Log10(mol/L) | N/A | 3,28 | 2,73 ≤ Tox ≤ 3,83
Daphnia magna LC50 (48 hr) mg/L | N/A | 101,94 | 28,71 ≤ Tox ≤ 361,96

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
826 | Descriptors | 3,14 ± 0,78 | 0,788 | 0,677 | 26
837 | Descriptors | 2,94 ± 0,85 | 0,755 | 0,650 | 37
856 | Descriptors | 3,73 ± 1,48 | 0,820 | 0,752 | 143
859 | Descriptors | 3,39 ± 1,54 | 0,756 | 0,687 | 207
861 | Descriptors | 3,24 ± 1,50 | 0,761 | 0,713 | 214
862 | Descriptors | 4,86 ± 1,72 | 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
--- | --- | --- | --- | --- | --- | ---
659 | Descriptors | 3,47 ± 0,99 | 0,770 | 0,612 | 8 | Rmax constraint not met
740 | Descriptors | 3,44 ± 0,57 | 0,938 | 0,870 | 10 | Rmax constraint not met
775 | Descriptors | 3,56 ± 0,86 | 0,750 | 0,636 | 21 | Rmax constraint not met
827 | Descriptors | 4,49 ± 1,54 | 0,740 | 0,663 | 56 | The following fragments in the test chemical are not present: -C(=O)O- [cyclic]
846 | Descriptors | 5,97 ± 1,57 | 0,747 | 0,665 | 67 | The following fragments in the test chemical are not present: -C(=O)O- [cyclic]
852 | Descriptors | 4,61 ± 2,14 | 0,810 | 0,738 | 89 | Model ellipsoid constraint not met

Descriptor values for test chemical

## Predictions for the test chemical and for the most similar chemicals in the external test set

Note: No chemicals in the test set exceed a minimum similarity coefficient of 0.5 for comparison purposes

## Predictions for the test chemical and for the most similar chemicals in the training set

Note: No chemicals in the training set exceed a minimum similarity coefficient of 0.5 for comparison purposes