## Predicted Mutagenicity for 117-39-5 from Hierarchical clustering method

Prediction results
Endpoint | Experimental value (CAS=117-39-5) Source: Toxicity Benchmark | Predicted valuea
--- | --- | ---
Mutagenicity value | 1,00 | 0,78
Mutagenicity result | Mutagenicity Positive | Mutagenicity Positive

aNote: the test chemical was present in the training set. The prediction does not represent an external prediction.

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Predicted value | Concordance | Sensitivity | Specificity | #chemicals
--- | --- | --- | --- | --- | --- | ---
7945 | Descriptors | 1,03 | 1,000 | 1,000 | 1,000 | 11
8713 | Descriptors | 0,68 | 0,840 | 0,912 | 0,688 | 50
8823 | Descriptors | 0,63 | 0,866 | 0,958 | 0,632 | 67

Test chemical

Cluster models with violated constraints
Cluster Model | Test chemical descriptor values | Predicted value | Concordance | Sensitivity | Specificity | # chemicals | Message
--- | --- | --- | --- | --- | --- | --- | ---
6774 | Descriptors | 0,95 | 0,889 | 1,000 | 0,833 | 9 | 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

### If similar test set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.

Prediction statistics for similar chemicals
Concordance | Sensitivity | Specificity
--- | --- | ---
0,70 (7 out of 10) | 1,00 (6 out of 6) | 0,25 (1 out of 4)

CAS | Structure | Similarity Coefficient | Experimental value | Predicted value
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | 1,00 | 0,78
491-80-5 |  | 0,85 | 0,00 | 0,11
60-82-2 |  | 0,82 | 0,00 | 0,55
123442-39-7 |  | 0,80 | 0,00 | 0,59
54954-12-0 |  | 0,78 | 1,00 | 0,92
476-46-0 |  | 0,78 | 1,00 | 0,89
517-28-2 |  | 0,76 | 0,00 | 0,56
476-57-3 |  | 0,75 | 1,00 | 0,86
52744-22-6 |  | 0,71 | 1,00 | 1,21
53797-18-5 |  | 0,71 | 1,00 | 0,99
94574-56-8 |  | 0,68 | 1,00 | 0,75

## 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.

Prediction statistics for similar chemicals
Concordance | Sensitivity | Specificity
--- | --- | ---
0,90 (9 out of 10) | 0,50 (1 out of 2) | 1,00 (8 out of 8)

CAS | Structure | Similarity Coefficient | Experimental value | Predicted value
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | 1,00 | 0,78
520-18-3 |  | 0,99 | 1,00 | 0,58
90-19-7 |  | 0,96 | 1,00 | 0,49
480-19-3 |  | 0,96 | 0,00 | 0,45
548-83-4 |  | 0,95 | 0,00 | 0,39
520-36-5 |  | 0,93 | 0,00 | 0,06
1447-88-7 |  | 0,92 | 0,00 | -0,09
67604-48-2 |  | 0,85 | 0,00 | 0,34
486-66-8 |  | 0,83 | 0,00 | 0,08
37850-99-0 |  | 0,79 | 0,00 | 0,39
23077-88-5 |  | 0,79 | 0,00 | 0,12