Table 1 Physicochemical properties and acute aquatic toxicities of case study thiochemicals
Chemical | Name | CAS | MW | log Kow | # C * | Algae EC50 [mg/L] | Daphnia EC50 [mg/L] | Fish LC50 [mg/L] | Remarks on new exp. data | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Existing exp. data 1 | Estimated data 1 | New exp. data | Existing exp. data 1 | Estimated data 1 | New exp. data | Existing exp. data 1 | Estimated data 1 | New exp. data | |||||||
Mercaptopropionates | |||||||||||||||
MPA | 3-Mercapto-propionic acid | 107-96-0 | 106.14 | 0.45 | 3 | 26 | – | – | 4.0 | – | – | 98 | – | – | |
MMP | Methyl 3-mercapto-propionate | 2935-90-2 | 120.17 | 0.77 | 4 | 0.65 | – | – | 0.55 | – | – | 1.7 | – | – | |
GDMP | Glycol di(3-mercapto-propionate) | 22504-50-3 | 238.32 | 1.28 | 8 | – | – | – | – | – | – | 0.059 | – | – | |
iOMP | Isooctyl 3-mercapto-propionate | 30374-01-7 | 218.36 | 4.04 | 11 | 0.046 | – | – | 0.31 | – | – | 0.043 | – | – | |
EHMP | 2-Ethylhexyl 3-mercapto-propionate | 50448-95-8 | 218.36 | 4.02 | 11 | – | 0.046 b | 0.13 (extrapolat. > 0.04) | – | 0.38 b | – | 0.63 | 0.11 b 0.04 c (iOMP) | – | Geometric mean |
TMPMP | Trimethylolpropane tris (3-mercapto-propionate) | 33007-83-9 | 412.59 | 3.26 | 16 | – | > 0.12 c (PETMP) | – | – | > 0.35 c (PETMP) | – | – | 0.036 b 0.034 c (PETMP) | 0.16 | Semistatic, geometric mean |
PETMP | Pentaerythritol tetrakis (3-mercaptopropionate) | 7575-23-7 | 488.66 | 2.53 | 17 | > 0.12 | – | – | > 0.35 | – | – | 0.034 | – | – | |
TEMPIC | Tris[2-(3-mercapto-propionyloxy)-ethyl] isocyanurate | 36196-44-8 | 525.62 | 1.96 | 18 | – | – | 13.0 | – | – | > 2.78 | – | – | 7.8 | Geometric mean (A, D) Semistatic (D, F), Limit test (D) |
ODMP | Octadecyl-3-mercapto-propionate | 31778-15-1 | 358.62 | 9.12 | 21 | – | – | no effects at LOD (0.02) > 100a | – | – | no effects at LOD (0.05) > 100a | – | 0.0054 b 0.071 c (iOMP) | – | Static |
Mercaptans | |||||||||||||||
ME | 2-Mercaptoethanol | 60-24-2 | 78.13 | -0.01 | 2 | 19 | – | – | 0.4 | – | – | 37 | – | – | |
TG | Thioglycerol | 96-27-5 | 108.16 | -0.57 | 3 | – | 26 c (ME) 5.7 c (GMT) | 55 | – | 0.55 c (ME) 5.7 c (GMT) 0.34 (worst-case) 2 | 0.21 | – | 51 c (ME) 19 c (GMT) | – | Geometric mean, semi-static (D) |
DMPT | 2,3-Bis ((2-mercapto-ethyl) thio)-1-propanethiol | 131538-00-6 | 260.53 | 3.28 | 7 | 1.5 a | – | – | 0.22 a | – | – | 0.21 a | – | – | |
HIDT | 3,3-bis[[2-[(2-mercapto-ethyl) thio]ethyl]thio]-1-propanol | 1095071-01-4 | 364.67 | 3.77 | 11 | – | 2.1 c (DMPT) | 4.97 | – | 0.31 c (DMPT) 1.15 (worst-case) 2 | 6.1 (extrapolat > 4) | – | 0.29 c (DMPT) | – | Static, arithmetic mean |