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

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. https://doi.org/10.1021/tx049833j
Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. https://doi.org/10.1080/105172397243079

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.

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