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

Prediction results
Endpoint | Experimental value | Predicted valueb | Prediction interval
--- | --- | --- | ---
Fathead minnow LC50 (96 hr) -Log10(mol/L) | N/A | N/A | N/A
Fathead minnow LC50 (96 hr) mg/L | N/A | N/A | N/A

bA prediction cannot be made

Cluster models with violated constraints
Cluster Model | Test chemical descriptor values | Prediction interval -Log10(mol/L) | r2 | q2 | # chemicals | Message
--- | --- | --- | --- | --- | --- | ---
1316 | Descriptors | 5,60 ± 1,88 | 0,758 | 0,734 | 649 | Rmax constraint not met

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 | 0,60
Similarity coefficient ≥ 0.5 | 1,01

*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 | N/A
3179-90-6 |  | 0,68 | 3,84 | 5,74
2536-31-4 |  | 0,54 | 5,28 | 5,07
52645-53-1 |  | 0,53 | 7,21 | 7,81
39515-41-8 |  | 0,53 | 8,17 | 6,81
514-10-3 |  | 0,53 | 5,10 | 6,08

## 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 | 0,58
Similarity coefficient ≥ 0.5 | 0,87

*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 | N/A
70124-77-5 |  | 0,69 | 8,98 | 7,92
83-79-4 |  | 0,67 | 7,82 | 7,30
66230-04-4 |  | 0,65 | 9,26 | 7,67
17109-36-3 |  | 0,64 | 7,69 | 7,32
68359-37-5 |  | 0,60 | 8,60 | 8,35
66-76-2 |  | 0,59 | 4,82 | N/A
6491-02-7 |  | 0,59 | 6,08 | 5,73
33878-50-1 |  | 0,58 | 5,68 | 6,45
70-30-4 |  | 0,58 | 7,29 | 8,68
79-95-8 |  | 0,57 | 5,44 | 6,93