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10967/71 - QDB Compounds

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Schultz, T.W.; Bearden, A.P.; Jaworska, J.S. A novel QSAR approach for estimating toxicity of phenols. SAR QSAR Environ. Res. 1996, 5, 2, 99–112.

60 compounds | Property pIGC50: 2-day Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

ID Name pIGC50 Details
1 2,6-di(tert)butyl-4-CH3 1.791 View
2 2-(tert)butyl 1.248 View
3 4-O(CH2)5CH3 1.648 View
4 4-O(CH2)6CH3 2.032 View
5 2,3,6-CH3 0.277 View
6 4-0C6H5 1.356 View
7 4-O(CH2)3CH3 0.702 View
8 4-OCH2CH3 0.013 View
9 2-CH(CH3)CH3 0.798 View
10 3,4-CH3 0.122 View
11 4-(tert)butyl 0.913 View
12 4-OCH3 -0.143 View
13 3-CH2CH3 0.229 View
14 3-CH3 -0.077 View
15 H -0.321 View
16 4-cyclopentyl 1.292 View
17 4-F 0.017 View
18 4-Cl-3,5-CH3 1.203 View
19 4-Cl-2-CH3 0.701 View
20 4-Cl 0.545 View
21 4-Br 0.681 View
22 3-F 0.381 View
23 3-Cl 0.871 View
24 3-Cl-4-F 1.042 View
25 3-I 1.118 View
26 2-F 0.185 View
27 3,4-Cl 1.738 View
28 3-NO2 0.506 View
29 4-N=NC6H5 1.656 View
30 2,4-Br-6-C6H5 2.208 View
31 2,5-Cl 1.128 View
32 2,6-F 0.471 View
33 2,3-Cl 1.272 View
34 2,4,5-Cl 2.097 View
35 2-NO2 0.670 View
36 4-NO 0.654 View
37 3,4,5,6-Br-2-CH3 2.569 View
38 5-F-2-NO2 1.123 View
39 4-Cl-6-N02-3-CH3 1.635 View
40 2,4,6-Br 2.032 View
41 2,3,4,5-Cl 2.721 View
42 2,3,5,6-F 1.168 View
43 penta-F 1.631 View
44 2,6-I-4-NO2 1.813 View
45 2,3,5,6-Cl 2.215 View
46 2,5-NO2 0.950 View
47 penta-Cl 2.060 View
48 2,6-Br-4-NO2 1.357 View
49 2,4-Cl-6-NO2 1.752 View
50 penta-Br 2.658 View
51 2,6-NO2-4-(tert)butyl 1.802 View
52 2,6-NO2-4-CH3 1.230 View
53 2,6-NO2 0.540 View
54 2,4,6-NO2 -0.155 View
55 3-CH3-4-NO2 1.635 View
56 4-NO2 1.926 View
57 2-Cl-4-NO2 1.590 View
58 3,4-NO2 0.266 View
59 4,6-NO2-2-CH3 1.728 View
60 2,4-NO2 1.096 View

Bibliography

  1. Schultz, T. W.; Bearden, A. P.; Jaworska, J. S. A novel QSAR approach for estimating toxicity of phenols. SAR QSAR Environ. Res. 1996, 5, 99–112. http://dx.doi.org/10.1080/10629369608031710

  2. Schultz, T. W.; Lin, D. T.; Wilke, T. S.; Arnold, L. M. Quantitative structure-activity relationships for the Tetrahymena pyriformis population growth endpoint: a mechanism of action approach. In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology; Karcher, W.; Devillers, J., Eds.; Joint Research Centre; 1990.