10967/15 - QDB Compounds

QsarDB Repository

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)]

IDNamelogIGC50RefDetails
12-octynal-4.72[1]View
2phenyl propiolaldehyde-4.34[1]View
3methyl acrolein-3.67[1]View
42-ethyl acrolein-3.91View
5trans-2-pentenal-3.66View
6trans-2, cis-6 nonadienal-4.34View
7trans-2-octenal-4.20View
84-methyl-2-pentenal-3.82View
9trans-2-decenal-4.85View
10trans,trans-2,4-hexadienal-3.75View
11trans,trans-2,4-heptadienal-3.86View
12trans,trans-2,4-nonadienal-4.23View
133-methyl-2-butenal-3.09View
14trans-2-methyl-2-butenal-2.86View
15trans-2-methyl-2-pentenal-2.98View
161-pentene-3-one-4.52[1]View
171-hexene-3-one-4.66View
181-octene-3-one-4.92View
193-hexyne-2-one-4.32View
203-pentene-2-one-3.54View
212-octene-4-one-4.01View
222-cyclopentene-1-one-3.64View
234-hexene-3-one-3.93View
243-heptene-2-one-3.70View
253-octene-2-one-3.74View
263-nonene-2-one-3.98View
273-methyl-3-pentene-2-one-2.66View
284-methyl-3-pentene-2-one-2.36View
292-methyl-2-cyclopentene-1-one-2.17View
303-methyl-2-cyclopentene-1-one-1.68View
31methyl propiolate-4.77View
32ethyl propiolate-4.70View
33propargyl acrylate-4.06View
34allyl acrylate-3.68View
35methyl acrylate-3.55View
36ethyl acrylate-3.52View
37n-propyl acrylate-3.53View
38n-butyl acrylate-3.52View
39tert-butyl acrylate-3.27View
40methyl-trans-2-octenoate-3.76View
41propargyl methacrylate-2.63View
42methyl crotonate-2.08View
43ethyl crotonate-2.24View
44methyl methacrylate-1.78View
45ethyl methacrylate-2.07View
46methyl tiglate-2.38View

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