10967/16 - QDB Compounds

QsarDB Repository

Yarbrough, J.W.; Schultz, T.W. Abiotic Sulfhydryl Reactivity: A Predictor of Aquatic Toxicity for Carbonyl-Containing α,β-Unsaturated Compounds. Chem. Res. Toxicol. 2007, 20, 3, 558–562.

44 compounds | Property IGC50: 40-h Tetrahymena toxicity as IGC50 [mmol/L]

IDNameIGC50RefDetails
1acrolein0.013[1]View
2methyl acrylate0.28[1]View
3ethyl acrylate0.31[2]View
4vinyl acrylate0.038[1]View
5n-propyl acrylate0.3[2]View
6allyl acrylate0.21[2]View
7propargyl acrylate0.088[2]View
8n-butyl acrylate0.3[2]View
9tert-butyl acrylate4.4[2]View
10n-pentyl acrylate0.29[2]View
11isopentyl acrylate0.39[2]View
12methyl methacrylate22[1]View
13ethyl methacrylate8.6[2]View
14vinyl methacrylate4.2[2]View
15n-propyl methacrylate4.5[2]View
16isopropyl methacrylate7.6[2]View
17methyl crotonate8.3[2]View
18ethyl crotonate5.8[2]View
19vinyl crotonate1.4[2]View
20methyl tiglate6.1[2]View
21methyl trans-2-octenoate0.17[2]View
22methyl propiolate0.017[1]View
23ethyl propiolate0.02[2]View
24methyl tetrolate0.4[1]View
25ethyl tetrolate0.31[2]View
26methyl 2-octynoate0.091[2]View
271-penten-3-one0.03[2]View
281-hexen-3-one0.022[1]View
291-octen-3-one0.012[2]View
303-buten-2-one0.031[2]View
313-penten-2-one0.29[2]View
324-hexan-3-one0.12[1]View
333-octen-2-one0.18[2]View
344-methyl-3-penten-2-one4.4[2]View
353-methyl-3-penten-2-one2.2[2]View
363-butyn-2-one0.011[2]View
373-hexyn-2-one0.048[1]View
382-butenal0.088[1]View
392-pentenal0.22[2]View
402-hexenal0.17[1]View
412-methyl-2-pentenal5.8[1]View
424-methyl-2-pentenal0.15[1]View
432,4-hexadienal0.18[1]View
442-octenal0.063[2]View

Bibliography

  1. Yarbrough, J. W.; Schultz, T. W. Abiotic Sulfhydryl Reactivity: A Predictor of Aquatic Toxicity for Carbonyl-Containing α,β-Unsaturated Compounds. Chem. Res. Toxicol. 2007, 20, 558–562. http://dx.doi.org/10.1021/tx600344a

  2. 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

  3. 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