Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for algae toxicity of benzene derivatives. Q13-32-0028. Molcode Ltd., 2009.

91 compounds | Property pEC50: Algal toxicity as log(1/EC50) [mM]

ID	Name	pEC50	Details
1	methanol	-4.06	View
2	ethanol	-3.32	View
3	crotonaldehyde	-1.98	View
4	methyl acrylate	-2.75	View
5	butanone	-2.51	View
6	butan-2-ol	-2.98	View
7	phenol	-1.46	View
8	trans-2-pentenal	-1.88	View
9	aniline	-1.34	View
10	2-fluorophenol	-1.08	View
11	2-fluoroaniline	-1.05	View
12	pentan-3-one	-2.23	View
13	2-hydroxyaniline	-0.91	View
14	benzaldehyde	-0.81	View
15	2-hydroxyethyl acrylate	-2.79	View
16	methyl methacrylate	-2.24	View
17	nitrobenzene	-0.78	View
18	2-hydroxybenzaldehyde	-0.8	View
19	3-cresol	-1.01	View
20	4-cresol	-0.66	View
21	anisole	-1.09	View
22	3-chloroaniline	-0.31	View
23	2-methoxyphenol	-0.88	View
24	3-cyanobenzaldehyde	-0.57	View
25	2-hydroxyethyl methacrylate	-2.82	View
26	2-chlorobenzaldehyde	0.06	View
27	allyl methacrylate	-1.42	View
28	3-nitrotoluene	-0.5	View
29	1,2-dichlorobenzene	0.37	View
30	3,4-dimethylphenol	-0.65	View
31	1-chloro-4-nitrobenzene	1.25	View
32	4-bromophenol	-0.35	View
33	2,6-dimethylaniline	-0.87	View
34	1,3-dinitrobenzene	0.38	View
35	1,4-dinitrobenzene	0.41	View
36	1,2-dinitrobenzene	1.23	View
37	4-bromoaniline	-0.33	View
38	2-ethoxyphenol	-0.62	View
39	4-ethylbenzaldehyde	0.16	View
40	3,5-dichloroaniline	0.24	View
41	2,6-dichloroaniline	0.26	View
42	2,4-dinitrophenol	0.4	View
43	2-isopropylphenol	0.17	View
44	2,4-dinitroaniline	-0.36	View
45	3,5-dinitroaniline	0.03	View
46	2,6-dichlorobenzaldehyde	1.5	View
47	2,4-dinitrotoluene	0.7	View
48	2,5-dichloronitrobenzene	0.97	View
49	2,4-dichloro-6-nitrophenol	1.5	View
50	2,4,6-trichloroaniline	1.11	View
51	2-methyl-1,4-naphthoquinone	0.16	View
52	2,6-dichloro-4-nitroaniline	0.64	View
53	6-chloro-2,4-dinitroaniline	0.8	View
54	4-chloro-2,6-dinitroaniline	1.19	View
55	1,3,5-trimethyl-2-nitrobenzene	0.25	View
56	4-tert-butylbenzaldehyde	1	View
57	1,2,4-trichloro-5-nitrobenzene	1.88	View
58	2,3,5,6-tetrachloroaniline	1.48	View
59	2,6-dibromo-4-nitrophenol	0.81	View
60	2,3,5,6-tetrachloronitrobenzene	2.34	View
61	1,3,5-trichloro-2,4-dinitrobenzene	1.89	View
62	pentachlorophenol	1.69	View
63	cyanophos	0.79	View
64	methylparathion	0.6	View
65	4-(dibutylamino)benzaldehyde	2.18	View
66	fenitrothion	1.71	View
67	dicapthon	1.36	View
68	piperine	0.97	View
69	fenthion	1.56	View
70	methidathion	-0.73	View
71	phosmet	0.47	View
72	pentabromophenol	3.1	View
73	malathion	0.64	View
74	2-methyl-propan-2-ol	-3.16	View
75	butan-1-ol	-2.73	View
76	trans-2-hexenal	-1.94	View
77	2-heptanone	-1.18	View
78	4-methoxyphenol	-0.97	View
79	2-cresol	-0.81	View
80	4-tolualdehyde	-0.65	View
81	4-chlorophenol	-0.42	View
82	benzyl methacrylate	-0.21	View
83	4-iodophenol	0.16	View
84	2-tert-butyl phenol	0.29	View
85	3-nitrobenzaldehyde	0.45	View
86	methyl azinphos	0.69	View
87	thiometon	0.94	View
88	2-chloro-6-nitrotoluene	1.17	View
89	2,6-di-tert-butyl-4-methyl phenol	1.45	View
90	2,4-di-tert-butylphenol	1.6	View
91	4-phenylazophenol	2.16	View

Bibliography

Cronin, M. T. D.; Netzeva, T. I.; Dearden, J. C.; Edwards, R.; Worgan, A. D. P. Assessment and Modeling of the Toxicity of Organic Chemicals toChlorella vulgaris: Development of a Novel Database. Chemical Research in Toxicology 2004, 17, 545–554. https://doi.org/10.1021/tx0342518

10967/222 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for algae toxicity of benzene derivatives. Q13-32-0028. Molcode Ltd., 2009.

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