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10967/15 - QDB Compounds

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Böhme, A.; Thaens, D.; Schramm, F.; Paschke, A.; Schüürmann, G. Thiol Reactivity and Its Impact on the Ciliate Toxicity of α,β-Unsaturated Aldehydes, Ketones, and Esters. Chem. Res. Toxicol. 2010, 23, 12, 1905–1912.

46 compounds | Property logIGC50: 48-h Tetrahymena toxicity as log(IGC50) [log(mol/L)]

ID Name logIGC50 Ref Details
1 2-octynal -4.72 [1] View
2 phenyl propiolaldehyde -4.34 [1] View
3 methyl acrolein -3.67 [1] View
4 2-ethyl acrolein -3.91 View
5 trans-2-pentenal -3.66 View
6 trans-2, cis-6 nonadienal -4.34 View
7 trans-2-octenal -4.20 View
8 4-methyl-2-pentenal -3.82 View
9 trans-2-decenal -4.85 View
10 trans,trans-2,4-hexadienal -3.75 View
11 trans,trans-2,4-heptadienal -3.86 View
12 trans,trans-2,4-nonadienal -4.23 View
13 3-methyl-2-butenal -3.09 View
14 trans-2-methyl-2-butenal -2.86 View
15 trans-2-methyl-2-pentenal -2.98 View
16 1-pentene-3-one -4.52 [1] View
17 1-hexene-3-one -4.66 View
18 1-octene-3-one -4.92 View
19 3-hexyne-2-one -4.32 View
20 3-pentene-2-one -3.54 View
21 2-octene-4-one -4.01 View
22 2-cyclopentene-1-one -3.64 View
23 4-hexene-3-one -3.93 View
24 3-heptene-2-one -3.70 View
25 3-octene-2-one -3.74 View
26 3-nonene-2-one -3.98 View
27 3-methyl-3-pentene-2-one -2.66 View
28 4-methyl-3-pentene-2-one -2.36 View
29 2-methyl-2-cyclopentene-1-one -2.17 View
30 3-methyl-2-cyclopentene-1-one -1.68 View
31 methyl propiolate -4.77 View
32 ethyl propiolate -4.70 View
33 propargyl acrylate -4.06 View
34 allyl acrylate -3.68 View
35 methyl acrylate -3.55 View
36 ethyl acrylate -3.52 View
37 n-propyl acrylate -3.53 View
38 n-butyl acrylate -3.52 View
39 tert-butyl acrylate -3.27 View
40 methyl-trans-2-octenoate -3.76 View
41 propargyl methacrylate -2.63 View
42 methyl crotonate -2.08 View
43 ethyl crotonate -2.24 View
44 methyl methacrylate -1.78 View
45 ethyl methacrylate -2.07 View
46 methyl tiglate -2.38 View

Bibliography

  1. Böhme, A.; Thaens, D.; Schramm, F.; Paschke, A.; Schüürmann, G. Thiol Reactivity and Its Impact on the Ciliate Toxicity of α,β-Unsaturated Aldehydes, Ketones, and Esters. Chem. Res. Toxicol. 2010, 23, 1905–1912. http://dx.doi.org/10.1021/tx100226n

  2. Schultz, T. W.; Netzeva, T. I.; Roberts, D. W.; Cronin, M. T. D. Structure-Toxicity Relationships for the Effects to Tetrahymena pyriformis of Aliphatic, Carbonyl-Containing, α,β-Unsaturated Chemicals. Chem. Res. Toxicol. 2005, 18, 330–341. http://dx.doi.org/10.1021/tx049833j

  3. Schultz, T. W.; Yarbrough, J. W. Trends in structure-toxicity relationships for carbonyl-containing α,β-unsaturated compounds. SAR QSAR Environ. Res. 2004, 15, 139–146. http://dx.doi.org/10.1080/10629360410001665839

  4. Netzeva, T. I.; Schultz, T. W.; Aptula, A. O.; Cronin, M. T. D. Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis. SAR QSAR Environ. Res. 2003, 14, 265–283. http://dx.doi.org/10.1080/1062936032000101501

  5. Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. http://dx.doi.org/10.1080/105172397243079