## Predicted Oral rat LD50 for 117-39-5 from Hierarchical clustering method

Prediction results
Endpoint | Experimental value (CAS= 117-39-5) Source: ChemidPlus | Predicted valuea | Prediction interval
--- | --- | --- | ---
Oral rat LD50 -Log10(mol/kg) | 3,27 | 2,34 | 1,63 ≤ Tox ≤ 3,05
Oral rat LD50 mg/kg | 160,83 | 1384,06 | 270,37 ≤ Tox ≤ 7085,10

aNote: the test chemical was present in the external test set.

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/kg) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
11626 | Descriptors | 2,34 ± 0,71 | 0,828 | 0,765 | 102

Test chemical

Cluster models with violated constraints
Cluster Model | Test chemical descriptor values | Prediction interval -Log10(mol/kg) | r2 | q2 | # chemicals | Message
--- | --- | --- | --- | --- | --- | ---
11480 | Descriptors | 2,38 ± 0,43 | 0,754 | 0,630 | 27 | The following fragments in the test chemical are not present: =C [aliphatic attach], >C= [aromatic attach]
11548 | Descriptors | 2,47 ± 0,47 | 0,769 | 0,651 | 39 | The following fragments in the test chemical are not present: =C [aliphatic attach], >C= [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 | 0,46
Similarity coefficient ≥ 0.5 | 1,01

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/kg) | Predicted value -Log10(mol/kg)
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | 3,27 | 2,34
57165-58-9 |  | 0,90 | 2,14 | 2,34
52479-85-3 |  | 0,84 | 2,29 | 2,37
131-55-5 |  | 0,78 | 2,31 | 2,20
39472-31-6 |  | 0,69 | 4,35 | 2,33
35287-69-5 |  | 0,69 | 4,46 | 2,32
75464-11-8 |  | 0,68 | 2,27 | 3,07
303-47-9 |  | 0,65 | 4,30 | 1,88
66-76-2 |  | 0,62 | 3,13 | 3,64
4702-64-1 |  | 0,62 | 1,77 | 2,55
17226-75-4 |  | 0,62 | 2,44 | 3,51

## 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 | 0,18
Similarity coefficient ≥ 0.5 | 0,14

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/kg) | Predicted value -Log10(mol/kg)
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | 3,27 | 2,34
536-08-3 |  | 0,84 | 2,15 | 2,06
37728-15-7 |  | 0,80 | 2,09 | 2,19
500-38-9 |  | 0,73 | 2,18 | 2,37
6425-07-6 |  | 0,72 | 1,96 | 2,02
69002-86-4 |  | 0,72 | 2,52 | 2,74
94855-05-7 |  | 0,71 | 2,41 | 2,55
2013-58-3 |  | 0,70 | 2,38 | 2,30
117568-24-8 |  | 0,70 | 2,91 | 2,97
79-57-2 |  | 0,68 | 1,98 | 2,28
60-54-8 |  | 0,67 | 2,74 | 2,56