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Table 2 Aromatic amines used in the “Quantitative” SAR fingerprint approach

From: A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines

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 [4, 33]
18 52727-57-8 Non mutagen 11 Negative Inactive Inactive Known Negative [8, 34]
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]
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