Table 4.
Substances found in PET bottles originally used for sanitary products.
| Substance | GC Rt | Cramer Classification | Concentration in PET [mg/kg] | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (mol.weight [g/mol])- | [min] | Class | Alert | Sample No. | ||||||||||
| CAS-No. | I | II | III | gtc | ngtc | 17 | 18 | 19 | 20 | 21 | 22 | 23 | Mean 17–23 | |
| Ethanol (78.4)-64-17-5 | 1.8 | x | - | - | 78 | 438 | 73.7 | |||||||
| Formic acid (46.0)-64-18-6 | 1.9 | x | - | - | 1.8 | 2.2 | 0.57 | |||||||
| 2-Butanone (79.6)-78-93-3 | 2.1 | x | - | - | 4.6 | 18 | 120 | 20.7 | ||||||
| Tetrahydrofuran (72.1)-109-99-9 | 2.3 | x*) | - | - | 4.9 | 2.5 | 1.06 | |||||||
| 2-Methyl-1,3-dioxolane (88.1)-497-26-7 | 2.4 | x | - | - | 1.3 | 1.3 | 0.8 | 1.2 | 0.6 | 1.3 | 0.93 | |||
| n-Butanol (74.1)-71-36-3 | 2.5 | x | - | - | 0.3 | 0.04 | ||||||||
| 2-Ethylacrolein (84.1)-922-63-4 | 2.5 | x | +*) | - | 0.4 | 0.6 | 0.14 | |||||||
| Ethylene glycol (62.1)-107-21-1 | 2.7 | x | - | - | 4.4 | 1.5 | 3.4 | 5.2 | 5.0 | 4.2 | 3.39 | |||
| Hexanal (100.2)-66-25-1 | 4.3 | x | +*) | - | 2.9 | 0.41 | ||||||||
| Heptanal (114.2)-111-71-7 | 6.1 | x | +*) | - | 1.0 | 0.14 | ||||||||
| 1-Butoxy-2-propanol (132.2)-5131-66-8 | 6.8 | x | - | - | 32 | 4.57 | ||||||||
| Unknown 9 | 6.9 | ? | ? | ? | ? | ? | 0.9 | 0.13 | ||||||
| Unknown 10 | 7.1 | ? | ? | ? | ? | ? | 0.7 | 0.10 | ||||||
| Octanal (128.2)-124-13-0 | 7.6 | x | +*) | - | 1.9 | 0.27 | ||||||||
| Unknown 11 | 7.6 | ? | ? | ? | ? | ? | 1.8 | 0.26 | ||||||
| Limonene (136.2)-7705-14-8 | 8.1 | x | - | - | 3.4 | 7.4 | 7.9 | 2.67 | ||||||
| Unknown 12 | 8.4 | ? | ? | ? | ? | ? | 3.0 | 0.43 | ||||||
| Unknown 13 | 8.5 | ? | ? | ? | ? | ? | 0.9 | 0.13 | ||||||
| Nonanal (128.2)-124-13-0 | 8.8 | x | +*) | - | 2.9 | 0.41 | ||||||||
| 1-Butoxypropan-2-ol (132.2)-5131-66-8 | 8.9 | x | - | - | 2.4 | 0.33 | ||||||||
| Unknown 14 | 9.1 | ? | ? | ? | ? | ? | 1.6 | 0.22 | ||||||
| Acetic acid benzylester (150.2)-140-11-4 | 9.3 | x | - | - | 3.2 | 0.46 | ||||||||
| Menthone (154.3)-89-80-5 | 9.3 | x*) | - | - | 1.8 | 0.26 | ||||||||
| iso-Menthone (154.3)-1196-31-2, 491-07-6 | 9.4 | x*) | - | - | 0.6 | 0.09 | ||||||||
| Menthol (156.3)-89-78-1 | 9.6 | x | 2.9 | 0.41 | ||||||||||
| Unknown 15 | 9.1 | ? | ? | ? | ? | ? | 4 | 0.55 | ||||||
| 4-Methoxy benzaldehyde (136.2)-123-11-5 | 10.1 | x | x*) | - | 1.9 | 0.27 | ||||||||
| cis-Anethole (148.2)-25679-28-1 | 10.2 | x | - | - | 31 | 4.43 | ||||||||
| trans-Anethole (148.2)-4180-23-8 | 10.5 | x*) | - | - | 44 | 6.28 | ||||||||
| Anisketone (164.2)-122-84-9 | 11.2 | x | - | - | 59 | 8.4 | ||||||||
x: Cramer classification; ?: classification not possible due to unknown substance; -: negative alert; +: positive alert; *) THF has a SML = 0.6 mg/kg; 2-ethylacrolein is mutagenic in vitro (AMES Test) [19]; hexanal, heptanal, octanal and nonanal: wrong assignments by Toxtree, not genotoxic (flavouring agent); menthone, iso-menthone, 4-methoxybenzaldehyde (anisaldehyde), anethole: EU and FDA food additives/flavouring agents.