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10967/14 - QDB Compounds

QsarDB Repository

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, 2, 330–341.

82 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

ID Name pIGC50 Details
1 trans-2-methyl-2-butenal -0.139 View
2 2-methyl-2-pentenal -0.022 View
3 2,4-dimethyl-2,6-heptadienal 0.083 View
4 3-methyl-2-butenal 0.088 View
5 crotonaldehyde 0.700 View
6 2,4-hexadienal 0.754 View
7 4-methyl-2-pentenal 0.819 View
8 trans,trans-2,4-heptadienal 0.862 View
9 2-ethylacrolein 0.911 View
10 2-butylacrolein 1.069 View
11 trans,trans-2,4-nonadienal 1.225 View
12 trans-2,cis-6-nonadienal 1.335 View
13 trans-2-decen-1-al 1.851 View
14 acrolein 1.873 View
15 3-methyl-2-cyclopenten-1-one -1.323 View
16 2-methyl-2-cyclopenten-1-one -0.826 View
17 4-methyl-3-penten-2-one -0.644 View
18 3-methyl-3-penten-2-one -0.345 View
19 3-penten-2-one 0.538 View
20 2-cyclopenten-1-one 0.638 View
21 3-hepten-2-one 0.698 View
22 3-octen-2-one 0.740 View
23 4-hexen-3-one 0.930 View
24 3-nonen-2-one 0.983 View
25 3-hexyn-2-one 1.319 View
26 3-butyn-2-one 1.412 View
27 3-buten-2-one 1.506 View
28 1-penten-3-one 1.527 View
29 1-hexen-3-one 1.656 View
30 1-octen-3-one 1.914 View
31 tert-butyl acrylate -0.640 View
32 isobutyl acrylate 0.291 View
33 isoamyl acrylate 0.408 View
34 ethyl acrylate 0.516 View
35 butyl acrylate 0.519 View
36 propyl acrylate 0.531 View
37 n-pentylacrylate 0.537 View
38 methyl acrylate 0.547 View
39 2-hydroxypropyl acrylate 0.650 View
40 allyl acrylate 0.682 View
41 n-hexylacrylate 0.741 View
42 cyclohexylacrylate 0.763 View
43 n-heptyl acrylate 1.086 View
44 1,3-butanediol diacrylate 1.144 View
45 methacrylonitrile -1.653 View
46 methyl methacrylate -1.218 View
47 ethyl methacrylate -0.935 View
48 isopropyl methacrylate -0.881 View
49 2-ethoxyethyl methacrylate -0.779 View
50 allyl methacrylate -0.677 View
51 n-propyl methacrylate -0.655 View
52 vinyl methacrylate -0.619 View
53 propargyl methacrylate -0.372 View
54 isobutyl methacrylate -0.279 View
55 butyl methacrylate -0.269 View
56 n-hexyl methacrylate 1.087 View
57 2-ethylhexyl methacrylate 1.569 View
58 methyl-3,3-dimethylacrylate -1.061 View
59 methyl crotonate -0.918 View
60 crotonic acid isopropyl ester -0.782 View
61 trans-ethyl crotonate -0.765 View
62 crotonic acid tert-butyl ester -0.639 View
63 methyl tiglate -0.617 View
64 tiglic acid ethyl ester -0.496 View
65 ethyl-3,3-dimethyl acrylate -0.484 View
66 allyl crotonate -0.481 View
67 crotocic acid sec-butyl ester -0.417 View
68 methyl-trans-2-methyl-2-pentenoate -0.376 View
69 crotonic acid isobutyl ester -0.344 View
70 crotonic acid n-butyl ester -0.159 View
71 methyl-trans-2-octenoate 0.764 View
72 methyl-2-nonenoate 1.039 View
73 methyl-2-butynoate 0.403 View
74 ethyl-2-butynoate 0.509 View
75 ethyl-2-hexynoate 0.700 View
76 methyl-2-hexynoate 0.763 View
77 ethyl 2-pentynoate 0.825 View
78 methyl-2-octynoate 1.043 View
79 ethyl-2-heptynoate 1.106 View
80 ethyl-2-octynoate 1.233 View
81 methyl-2-nonynoate 1.322 View
82 ethyl-2-nonynoate 1.373 View

Bibliography

  1. 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

  2. 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