Table 1

 Chemical substructure fragments with hazard odds ratios

Chemical substructure fragmentOccurrence rate (per molecule)Hazard odds ratio95% CIChemical substructure fragmentOccurrence rate (per molecule)Hazard odds ratio95% CI
Statistically significant hazard odds ratios given in bold.
Odds ratios given to 2 significant figures.
Aliphatic amine Any 6.0 3.2 to 11 β lactam ring Any 6.3 to
1 18 4.3 to 110 1 6.3 to
2 3.0 1.4 to 6.4 Benzyl Any 2.4 1.4 to 4.2
3 37 4.2 to 1700 1 2.2 1.2 to 3.9
4 2.4 to23.10.9 to 9.7
Aliphatic carboxylic acid Any 5.6 1.9 to 16 35.60.4 to 79
1 5.8 1.9 to 18 40.14 to ∞
24.50.06 to 350Ethene derivative Any 3.2 1.8 to 5.8
Aliphatic chlorine Any 0.28 0.07 to 0.81 1 2.8 1.1 to 7
10.220.01 to 1.523.30.8 to 11
20.50.05 to 2.3 3 2.7 1.3 to 5.4
300 to 1.4 4 5.6 1.3 to 23
Aliphatic nitrogen Any 6.3 3.5 to 11 Imine derivative Any 8.2 3.5 to 20
1 4.0 2.0 to 8.1 12.50.5 to 9.7
2 9.0 3.4 to 24 2 13 3.1 to 80
3 11 1.2 to 140 3 4.4 to
4 1.4 to40.13 to ∞
Aliphatic oxygen Any 2.6 1.4 to 5.0 Carbonyl Any 3.2 1.8 to 5.5
11.10.43 to 2.911.20.54 to 2.4
2 2.3 1.1 to 5.1 2 7.3 3.3 to 16
3 5.4 1.8 to 16 3 10 to
42.60.90 to 7.440.2 to ∞
Aliphatic sulphur Any 3.7 1.7 to 8.1 Carboxylic acid Any 5.5 2.3 to 13
1 5.4 2.2 to 13 1 5.6 2.2 to 14
21.60.03 to 2024.70.06 to 370
300 to 25Isocyanate Any 6.3 to
400 to 251
Any amine Any 5.2 2.9 to 9.3 2 3.9 to
1 2.6 1.2 to 5.2 30.81 to ∞
2 16 4.9 to 61 Any nitrogen Any 5.6 3.1 to 10
3 23 4.2 to 230 1 2.4 1.1 to 5.1
4 1.2 to 2 6.7 3.0 to 15
Any anhydride Any 31 3.8 to 1400 3 15 3.8 to 60
1 26 3.1 to 1200 4 23 3.4 to 240
20.11 to ∞Any oxygen Any 2.8 1.4 to 5.5
Aromatic to carbonyl Any 3.7 1.8 to 7.3 11.20.44 to 3.2
12.50.97 to 6.2 2 2.3 1.0 to 5.4
2 4.4 1.5 to 13 3 4.9 1.7 to 14
30.9 to ∞420.57 to 6.4
40.12 to ∞Any sulphur Any 4.3 2.1 to 8.8
Aromatic to nitrogen Any 2.8 1.5 to 5.4 1 4.3 1.8 to 10
11.50.55 to 3.923.30.27 to 29
2 3.3 1.2 to 9.1 34.90.35 to 69
3 9.8 1.4 to 110 Any double bond Any 3.8 2.0 to 7.2
400 to 19011.30.53 to 3.1
Aromatic to oxygen Any 2.1 1.0 to 4.8 2 3.1 1.3 to 7.2
120.8 to 4.6 3 10 3.6 to 31
22.80.69 to 10 4 14 4.6 to 46
300 to 24Ethanolamine backbone Any 20 6.1 to 84
44.50.06 to 350 1 25 6.7 to 140
Aromatic to sulphur Any 13 3.2 to 78 200 to 200
1 7.5 1.4 to 49 30.13 to ∞
20.11 to ∞Acrylate derivative Any 13 2.3 to 140
30.82 to ∞ 1 13 2.3 to 140