10967/59 - QDB Compounds

QsarDB Repository

Piršelová, K.; Baláž, Š.; Schultz, T.W. Model-Based QSAR for Ionizable Compounds: Toxicity of Phenols Against Tetrahymena pyriformis. Arch. Environ. Contam. Toxicol. 1996, 30, 2, 170–177.

119 compounds | Property pIGC50: 96-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

IDNamepIGC50RefDetails
1phenol-0.431[1]View
22-methylphenol-0.274[1]View
32-ethylphenol0.176[1]View
42-allylphenol0.346[1]View
52-isopropylphenol0.803[1]View
62-tert-butylphenol1.239[1]View
72-phenylphenol1.094[1]View
82-fluorophenol0.284[1]View
92-chlorophenol0.277[1]View
102-bromophenol0.504[1]View
112-nitrophenol0.670[1]View
122-cyanophenol0.031[1]View
132-hydroxybenzaldehyde0.483[1]View
142-acetylphenol0.078[1]View
152-hydroxybenzamide-0.242[1]View
162-hydroxybenzylalcohol-0.953[1]View
172-hydroxybenzaldoxime-0.252[1]View
183-methylphenol-0.062[1]View
193-ethylphenol0.229[1]View
203-iso-propylphenol0.609[1]View
213-tert-butylphenol0.730[1]View
223-phenylphenol1.351[1]View
233-fluorophenol0.473[1]View
243-chlorophenol0.957[1]View
253-iodophenol1.118[1]View
263-nitrophenol0.506[1]View
273-cyanophenol-0.065[1]View
283-hydroxybenzaldehyde0.085[1]View
293-acetylphenol-0.381[1]View
303-methoxyphenol-0.145[1]View
313-hydroxybenzyalcohol-1.043[1]View
32methyl-3-hydroxybenzoate-0.046[1]View
33ethyl-3-hydroxybenzoate0.478[1]View
344-methylphenol-0.192[2]View
354-ethylphenol0.206[1]View
364-propylphenol0.635[1]View
374-iso-propylphenol0.473[1]View
384-sec-butylphenol0.980[1]View
394-tert-butylphenol0.913[1]View
404-tert-pentylphenol1.233[1]View
414-cyclopentylphenol1.292[1]View
424-phenylphenol1.383[1]View
434-hydroxyphenylmethane1.195[1]View
444-tert-octylphenol2.092[1]View
45α-3-trifluoro-p-cresol0.618[1]View
464-fluorophenol0.017[1]View
474-chlorophenol0.545[1]View
484-bromophenol0.681[1]View
494-iodophenol0.854[1]View
504-nitrophenol1.926[1]View
514-nitrosophenol0.654[1]View
524-cyanophenol0.516[1]View
534-hydroxybenzaldehyde0.266[1]View
544-acetylphenol-0.093[1]View
554-hydroxypropiophenone0.056[1]View
564-hydroxybenzophenone1.024[1]View
574-hydroxybenzylcyanide-0.384[1]View
584-methoxyphenol-0.143[1]View
594-ethoxyphenol0.013[1]View
604-butoxyphenol0.702[1]View
614-benzyloxyphenol1.038[1]View
624-hexyloxyphenol1.648[1]View
634-heptyloxyphenol2.033[1]View
644-acetamidophenol-0.819[1]View
654-hydroxybenzamide-0.780[1]View
664-hydroxyphenethylalcohol-0.828[1]View
67methyl-4-hydroxybenzoate0.084[3]View
68ethyl-4-hydroxybenzoate0.572[1]View
694-hydroxyazobenzene1.655[3]View
704-phenoxyphenol1.355[4]View
712,3-dimethylphenol0.122[5]View
722,3-dichlorophenol1.271[5]View
732,4-dimethylphenol-0.029[2]View
742-bromo-4-methylphenol0.789[5]View
752,4-dichlorophenol1.036[2]View
764-chloro-2-methylphenol0.700[5]View
772,4-dibromophenol1.403[5]View
782-tert-butyl-4-methylphenol1.297[5]View
792,4-dinitrophenol1.096[3]View
802,5-dimethylphenol0.009[2]View
812-chloro-5-methylphenol0.640[5]View
822,5-dichlorophenol1.128[5]View
832,5-dinitrophenol0.929[6]View
842,6-difluorophenol0.396[5]View
852,6-dinitrophenol0.573[6]View
862,6-diphenylphenol2.113[5]View
873,4-dimethylphenol0.122[5]View
883-chloro-4-fluorophenol0.842[5]View
894-chloro-3-methylphenol0.795[3]View
903,4-dichlorophenol1.745[7]View
913,5-dimethylphenol0.113[5]View
923,5-dichlorophenol1.562[5]View
932,3,5-trimethylphenol0.360[5]View
942,3,5-trichlorophenol2.373[7]View
952,3,6-trimethylphenol0.418[2]View
962,4,5-trichlorophenol2.097[7]View
974-chloro-2-iso-propyl-5-methylphenol1.862[5]View
982,4,6-trichlorophenol1.695[5]View
992,4,6-tribromophenol2.050[2]View
1004-bromo-2,6-dimethylphenol1.278[5]View
1014-bromo-6-chloro-2-methylphenol1.277[5]View
1024-bromo-2,6-dichlorophenol1.779[5]View
1032,6-di-tert-butyl-4-methylphenol1.788[5]View
1046-tert-butyl-2,4-dimethylphenol1.245[5]View
1052,6-dinitro-4-methylphenol1.230[6]View
1062,6-dibromo-4-nitrophenol1.357[6]View
1072,4-dichloro-6-nitrophenol1.750[6]View
1082,6-diiodo-4-nitrophenol1.812[6]View
1092,4,6-trinitrophenol-0.155[6]View
1104,6-dinitro-2-methylphenol1.729[3]View
1113,4,5-trimethylphenol0.930[5]View
1124-chloro-3,5-dimethylphenol1.203[5]View
1132,3,4,5-tetrachlorophenol2.699[7]View
1142,3,5,6-tetrachlorophenol2.222[7]View
1152,3,5,6-tetrafluorophenol1.167[6]View
1163,4,5,6-tetrabromo-2-methylphenol2.573[6]View
117pentafluorophenol1.631[6]View
118pentachlorophenol2.523[7]View
119pentabromophenol2.664[6]View

Bibliography

  1. Schultz, T. W.; Lin, D. T.; Wesley, S. K. QSARs for monosubstituted phenols and the polar narcosis mechanism of toxicity. Quality Assur. Good Pract. Regul. Law 1992, 1, 132–143.

  2. Schultz, T. W.; Riggin, G. W. Predictive correlations for the toxicity of alkyl- and halogen-substituted phenols. Toxicol. Lett. 1985, 25, 47–54. http://dx.doi.org/10.1016/0378-4274(85)90099-2

  3. Schultz, T. W.; Holcombe, G. W.; Phipps, G. L. Relationships of quantitative structure-activity to comparative toxicity of selected phenols in the Pimephales promelas and Tetrahymena pyriformis test systems. Ecotox. Environ. Saf. 1986, 12, 146–153. http://dx.doi.org/10.1016/0147-6513(86)90051-5

  4. Jaworska, J. S.; Schultz, T. W. Quantitative Relationships of Structure-Activity and Volume Fraction For Selected Nonpolar and Polar Narcotic Chemicals. SAR QSAR Environ. Res. 1993, 1, 3–19. http://dx.doi.org/10.1080/10629369308028812

  5. 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.

  6. Cajina-Quezada, M.; Schultz, T. W. Structure-toxicity relationships for selected weak acid respiratory uncouplers. Aquat. Toxicol. 1990, 17, 239–252. http://dx.doi.org/10.1016/0166-445X(90)90066-X

  7. Bryant, S. E.; Schultz, T. W. Toxicological Assessment of Biotransformation Products of Pentachlorophenol: Tetrahymena Population Growth Impairment. Arch. Environ. Con. Tox. 1994, 26, 299–303. http://dx.doi.org/10.1007/BF00203555

  8. Piršelová, K.; Baláž, Š.; Schultz, T. W. Model-Based QSAR for Ionizable Compounds: Toxicity of Phenols Against Tetrahymena pyriformis. Arch. Environ. Con. Tox. 1996, 30, 170–177. http://dx.doi.org/10.1007/BF00215795