Table 3.
Summary of results from the SAR fingerprints
| Row id | Substructure name | Substructure query | Number of negative | Number of positive | Total | Percentage of positives (%) | Comments |
|---|---|---|---|---|---|---|---|
| 1 | All compounds | 27 453 | 7 984 | 35 437 | 22.5 | ||
| 2 | Aromatic N-oxide |
|
175 | 67 | 242 | 27.7 | 35 of the positives are attributable to subclasses shown in row ids 5, 11, 13 |
| 3 | Aromatic N-oxide- (5-ring isolated; any atom in ring) |
|
4 | 0 | 4 | 0.0 | No isolated 5-membered rings containing an aromatic N-oxide are mutagenic. It should be noted that these examples are from a single proprietary source |
| 4 | 5,6 fused rings N-Oxide (any atom in ring) |
|
17 | 16 | 33 | 48.5 | 13 of the 16 positive examples are from row id 5 |
| 5 | 1H-[2,3-[aza|oxo|thia]] indole 1-oxide |
|
3 | 13 | 16 | 81.3 | Many positive examples are from the public domain and contain other alerts. The negative proprietary examples are not members of the class benzo[c][1,2,5]oxadiazole 1-oxide |
| 6 | Aromatic N-oxide- (6-ring isolated; any atom in ring) |
|
120 | 10 | 130 | 7.7 | Strong evidence that isolated 6-membered aromatic rings with an aromatic N-oxide attached are not mutagenic (P-value < 0.001) |
| 7 | Pyrazinium, 1-oxide- |
|
4 | 0 | 4 | 0.0 | No evidence that pyrazinium, 1-oxide- subclass is a mutagenic alert |
| 8 | Pyridinium, 1-oxide- |
|
114 | 10 | 124 | 8.1% | No evidence that pyridinium, 1-oxide-subclass is a mutagenic alert |
| 9 | Quinoxalinium, 1-oxide- |
|
4 | 1 | 5 | 20.0 | No evidence that quinoxalinium, 1-oxide- is a mutagenic alert |
| 10 | Quinolinium, 1-oxide- |
|
9 | 6 | 15 | 40.0 | The three positive public examples (structure ids: 3, 4, 11) contain other alerts; two proprietary positive examples also contained other alerting structures |
| 11 | Quindioxin and related |
|
1 | 20 | 21 | 95.2 | Strong evidence that quindioxin and related chemicals are mutagenic (P-value < 0.001) |
| 12 | Isoquinolinium, 2-oxide- |
|
7 | 3 | 10 | 30.0 | Two positive examples contain the substructure from row id 13 |
| 13 | 2,7-[1,3,4,4a,5,6,8,8a- any]naphthyridine 2-oxide |
|
0 | 2 | 2 | 100.0 | There are only two public mutagenic examples(40,41) |
| 14 | 6,5 Fused ring N-oxide |
|
3 | 0 | 3 | 0.0 | No evidence for assignment as a mutagenic alert |
| 15 | 6,5 Fused ring N-oxide |
|
1 | 7 | 8 | 87.50 | All 7 positive examples (structure ids: 5, 6, 10, 12, 13, 14, 15) contain other alerts |
A is any atom; L is N or S or O; A-A, A-L, L-L, A-N and A-N+ are aromatic bonds; all P-values are calculated based on the binomial score.