10967/17 - QDB Compounds

QsarDB Repository

Roberts, D.W.; Schultz, T.W.; Wolf, E.M.; Aptula, A.O. Experimental Reactivity Parameters for Toxicity Modeling: Application to the Acute Aquatic Toxicity of SN2 Electrophiles to Tetrahymena pyriformis. Chem. Res. Toxicol. 2010, 23, 1, 228–234.

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

IDNameIGC50RefDetails
11-bromopentane0.33[1]View
25-bromo-1-pentene0.97[1]View
3(2-bromoethyl)benzene0.38[2]View
4methyl-5-bromovalerate1.2[2]View
55-bromovaleric acid4.93[1]View
63-chloropropionamide39[3]View
73-chloropropanonitrile10[1]View
85-bromopentanenitrile1.6[1]View
91-(bromoethyl)benzene4.67[1]View
10benzyl bromide0.23[1]View
111-bromo-2-butyne0.053[1]View
123-iodo-1-propene0.16[1]View
133-bromo-1-propene0.27[1]View
143-chloro-1-propene8.71[1]View
15cis-1,4-dichloro-2-butene0.095[1]View
16trans-1,4-dichloro-2-butene0.17[1]View
17trans-1-bromo-2-pentene0.17[1]View
181-bromomethyl-4-nitrobenzene0.005[1]View
192-(2-bromoacetyl) thiophene0.006[2]View
201-bromo-2-butanone0.0025[1]View
211-bromopinacolone0.0042[1]View
221-chloropinacolone0.054[1]View
232-bromoacetophenone0.0015[2]View
242-(2-bromoacetyl)naphthalene0.0011[2]View
251-(bromoacetyl)pyrene0.0041[2]View
26ethyl iodoacetate0.0012[2]View
27ethyl bromoacetate0.0021[2]View
28ethyl chloroacetate0.088[2]View
29methyl bromoacetate0.011[2]View
30methyl chloroacetate0.13[2]View
31propyl bromoacetate0.0049[2]View
32propyl chloroacetate0.066[2]View
33tert-butyl bromoacetate0.0039[2]View
34tert-butyl chloroacetate0.14[2]View
35phenyl bromoacetate0.0084[1]View
363-(bromoacetyl)coumarin0.0022[2]View
372-iodoacetamide0.014[1]View
382-bromoacetamide0.03[3]View
392-chloroacetamide0.92[3]View
402-bromo-2-nitropropane0.014[1]View
41bromonitromethane (tech)0.023[1]View
423-bromo-2-butanone0.014[1]View
433-chloro-2-butanone0.54[1]View
44methyl-2-bromopropionate0.066[2]View
45methyl 2-bromobutyrate0.095[2]View
46ethyl-2-bromopropionate0.088[1]View
47ethyl-2-bromovalerate0.2[1]View
48ethyl-2-bromobutyrate0.17[1]View
49ethyl-2-bromoisobutyrate0.7[1]View
502-bromopropionamide0.99[3]View
512-bromobutyric acid0.75[1]View
522-chlorobutyric acid2.25[1]View
532-bromoisobutyric acid3.84[1]View
542-bromovaleric acid1.1[1]View
55diethyl bromomalonate0.0061[1]View
56diethyl dibromomalonate0.0073[1]View
572-bromopropionitrile0.24[1]View
58iodoacetonitrile0.0034[1]View
59bromoacetonitrile0.0059[1]View
60chloroacetonitrile0.14[1]View

Bibliography

  1. Roberts, D. W.; Schultz, T. W.; Wolf, E. M.; Aptula, A. O. Experimental Reactivity Parameters for Toxicity Modeling: Application to the Acute Aquatic Toxicity of SN2 Electrophiles to Tetrahymena pyriformis. Chem. Res. Toxicol. 2010, 23, 228–234. http://dx.doi.org/10.1021/tx9003648

  2. Schultz, T. W.; Ralston, K. E.; Roberts, D. W.; Veith, G. D.; Aptula, A. O. Structure-activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds. SAR QSAR Environ. Res. 2007, 18, 21–29. http://dx.doi.org/10.1080/10629360601033424

  3. Schultz, T. W.; Yarbrough, J. W.; Koss, S. K. Identification of reactive toxicants: Structure-activity relationships for amides. Cell Biol. Toxicol. 2006, 22, 339–349. http://dx.doi.org/10.1007/s10565-006-0079-z

  4. 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