Table 2 Aromatic amines used in the “Quantitative” SAR fingerprint approach
No. | Structure | CAS number | Ames | ΔΔE (kcal/mol) | GT1_BMUT | Leadscope | Derek | GT_Expert | Ref. |
|---|---|---|---|---|---|---|---|---|---|
1 |
| 142-04-1 | Non mutagen | 0 | Inconclusive | Indeterminate | Inactive | Known Negative | [24] |
2 |
| 95-53-4 | Mutagen | –5.6 | Positive | Indeterminate | Inactive | Known Positive | [25] |
3 |
| 108-44-1 | Non mutagen | –1.7 | Inconclusive | Indeterminate | Inactive | Known Negative | [26] |
4 |
| 106-49-0 | Non mutagen | –6.7 | Positive | Active | Inactive | Known Negative | [26] |
5 |
| 87-62-7 | Mutagen | –9.8 | Negative | Indeterminate | Plausible | Known Positive | [27] |
6 |
| 95-68-1 | Mutagen | –11.6 | Positive | Active | Plausible | Known Positive | [27] |
7 |
| 95-78-3 | Mutagen | –7.2 | Positive | Indeterminate | Plausible | Known Positive | [27] |
8 |
| 88-05-1 | Mutagen | –15.4 | Inconclusive | Active | Plausible | Known Positive | [28] |
9 |
| 134-29-2 | Mutagen | –15.4 | Positive | Active | Plausible | Known Positive | [29] |
10 |
| 536-90-3 | Mutagen | 2.1 | Positive | Inactive | Plausible | Known Positive | [30] |
11 |
| 104-94-9 | Mutagen | –16.7 | Positive | Active | Plausible | Known Positive | [30] |
12 |
| 88-21-1 | Non mutagen | 19.6 | Positive | Inactive | Inactive | Known Negative | [31] |
13 |
| 121-47-1 | Non mutagen | 10.7 | Negative | Inactive | Inactive | Known Negative | [27] |
14 |
| 121-57-3 | Non mutagen | 24.1 | Negative | Inactive | Inactive | Known Negative | [27] |
15 |
| 98-18-0 | Non mutagen | 5.3 | Negative | Inactive | Inactive | Negative | [5] |
16 |
| 63-74-1 | Non mutagen | 15.5 | Negative | Inactive | Inactive | Known Negative | [32] |
17 |
| 98-33-9 | Non mutagen | 17.4 | Positive | Inactive | Inactive | Known Negative | |
18 |
| 52727-57-8 | Non mutagen | 11 | Negative | Inactive | Inactive | Known Negative | |
19 |
| 445-03-4 | Non mutagen | 13.8 | Negative | Inactive | Inactive | Known Negative | [9] |
20 |
| 106-40-1 | Non mutagen | 3.8 | Positive | Inactive | Inactive | Known Negative | [27] |
21 |
| 134-20-3 | Non mutagen | 7.4 | Negative | Inactive | Inactive | Known Negative | [35] |
22 |
| 88-17-5 | Non mutagen | 14.4 | Negative | Inactive | Inactive | Known Negative | [36] |
23 |
| 106-47-8 | Mutagen | 0.4 | Positive | Inactive | Inactive | Known Positive | [29] |
