## Predicted Fathead minnow LC50 (96 hr) for C27H32O15_1595688851982 from FDA method

Prediction results
Endpoint | Experimental value | Predicted value | Prediction interval
--- | --- | --- | ---
Fathead minnow LC50 (96 hr) -Log10(mol/L) | N/A | 8,46 | 7,11 ≤ Tox ≤ 9,81
Fathead minnow LC50 (96 hr) mg/L | N/A | 2,08E-03 | 9,32E-05 ≤ Tox ≤ 4,66E-02

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
FDA model | Descriptors | 8,46 ± 1,35 | 0,875 | 0,813 | 54

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 | 0,66
Similarity coefficient ≥ 0.5 | 0,83

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
C27H32O15_1595688851982 (test chemical) |  |  | N/A | 8,46
3179-90-6 |  | 0,68 | 3,84 | 6,66
2536-31-4 |  | 0,54 | 5,28 | 5,33
52645-53-1 |  | 0,53 | 7,21 | 7,84
39515-41-8 |  | 0,53 | 8,17 | 7,89
514-10-3 |  | 0,53 | 5,10 | 5,49

## 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 | 1,41

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
C27H32O15_1595688851982 (test chemical) |  |  | N/A | 8,46
70124-77-5 |  | 0,69 | 8,98 | N/A
83-79-4 |  | 0,67 | 7,82 | 4,97
66230-04-4 |  | 0,65 | 9,26 | 7,41
17109-36-3 |  | 0,64 | 7,69 | 5,29
68359-37-5 |  | 0,60 | 8,60 | N/A
66-76-2 |  | 0,59 | 4,82 | 7,34
6491-02-7 |  | 0,59 | 6,08 | 5,93
33878-50-1 |  | 0,58 | 5,68 | 5,74
70-30-4 |  | 0,58 | 7,29 | 6,39
79-95-8 |  | 0,57 | 5,44 | 5,96