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Table 1 Physicochemical properties and acute aquatic toxicities of case study thiochemicals

From: Aquatic toxicity integrated testing and assessment strategies (ITS) for difficult substances: case study with 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
  1. * Carbon chain length as a proxy for molecular size and hydrophobicity
  2. 1 Data taken from [14]
  3. 2 New estimates: this study
  4. a Nominal concentration
  5. b Trend-based estimate
  6. c Analogue approach, read-across source substances are given in brackets
  7. LOD: limit of detection