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Computer-Assisted Prediction of Toxicity

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Toxic Substances and Human Risk

Part of the book series: Life Science Monographs ((LSMO))

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Abstract

By using statistical structure-activity relationship (SAR) models of toxicological endpoints, it is possible to estimate the expected toxicity from structural and physical characteristics of untested chemicals. Thus, these models can be used for setting testing and developmental priorities, obtaining additional information on given compounds, and, to a lesser degree, determining what substructural factors are most involved in a particular toxicological effect.

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References

  • Belsley, D. A., Kuh, E., and R. E., Welsch. 1980. Regression Diagnostics. Wiley, New York.

    Book  Google Scholar 

  • Chou, J. T., and P. C. Jurs. 1979. Computer-assisted structure-activity studies of chemical carcinogens. N-Nitroso compounds. J. Med. Chem. 22:792–797.

    Article  CAS  Google Scholar 

  • Costanza, M. C., and A. A. Afifi. 1979. Comparison of stopping rules in forward stepwise discriminant analysis. J. Am. Stat. Assoc. 74:777–785.

    Article  Google Scholar 

  • Craig, P. N. 1973. Comparison of Hansch and Free-Wilson approaches to structure-activity correlations. Adv. Chem. 114:115–129.

    Article  Google Scholar 

  • Eakin, D. L., E. Hyde, and G. Parker. 1974. The CROSSBOW System. Pestic. Sci. 5:319–326.

    Article  CAS  Google Scholar 

  • Enslein, K. 1980. Statistical estimates of toxicological and other biological endpoints using structure-activity relationships. Poster Paper at 1st SETAC Conference, Washington ,D.C., 25 November 1980.

    Google Scholar 

  • Enslein, K., and P. N. Craig. 1978. A toxicity estimation model. J. Environ. Pathol. Toxicol. 2:115–132.

    CAS  Google Scholar 

  • Enslein, K., and P. N. Craig. 1982. Carcinogenesis: A predictive structure activity model. J. Toxicol. Environ. Health 10:521–530.

    Article  CAS  Google Scholar 

  • Enslein, K., H. S. Wilf, and A. Ralston, eds. 1977. Chapters 4 and 5 in Statistical Methods for Digital Computers. Wiley, New York.

    Google Scholar 

  • Enslein, K., T. R. Lander, and J. R. Strange. 1983a. Teratogenesis: A statistical structure-activity model. Teratogen. Carcinogen. Mutagen. 3:289–309.

    Article  CAS  Google Scholar 

  • Enslein, K., T. R. Lander, M. E. Tomb, and W. G. Landis. 1983b. Mutagenicity (Ames): A structure-activity model. Teratogen. Carcinogen. Mutagen. 3:503–513.

    Article  CAS  Google Scholar 

  • Free, S. M., and J. W. Wilson. 1964. A mathematical contribution to structure and activity studies. J. Med. Chem. 1:295–399.

    Google Scholar 

  • Hansch, C. 1969. Biological correlations-ansch method. Acc. Chem. Res. 2:232–239.

    Article  CAS  Google Scholar 

  • Hocking, R. R. 1976. The analysis and selection of variables in linear regression. Biometrics 32:1–49.

    Article  Google Scholar 

  • Hodes, L., G. F. Hazard ,R. I. Geran ,and S. Richmann. 1977. A statistical-heuristic method for automated selection of drugs for screening. J. Med. Chem. 20:469–475.

    Article  CAS  Google Scholar 

  • International Agency for Research on Cancer. 1972–1978. Monographs on the Evaluation of the Car cinogenic Risk of Chemicals to Humans ,Volumes 1–17. International Agency for Research on Cancer ,Lyon.

    Google Scholar 

  • Jurs ,P. C., J. T. Chous, and M. Yuan. 1979. Computer-assisted studies of chemical carcinogens-A heterogenous data set. J. Med. Chem. 22:476–483.

    Article  CAS  Google Scholar 

  • Kaufman, J. J. 1979. Quantum chemical and physiochemical influences on structure-activity and drug design. Int. J. Quantum Chem. 16:221–241.

    Article  CAS  Google Scholar 

  • Lewis, R. J., Sr., ed. 1978. Registry of Toxic Effects of Chemical Substances. National Institute for Occupational Safety and Health, Cincinnati, Ohio.

    Google Scholar 

  • Loew, G., B. S. Sudhinda, and J. E. J., Ferrel. 1979. Quantum chemical studies of polycyclic aromatic hydrocarbons and their metabolites: Correlations to their carcinogenicity. Chem. Biol. Interact. 26:75–89.

    Article  CAS  Google Scholar 

  • Marquardt, D. W., and R. D. Snee. 1975. Ridge regression in practice. Am. Statistician 29:3–20.

    Google Scholar 

  • Purcell, W. P., G. E. Bass, and J. M. Clayton. 1973. Strategy of Drug Design-A Guide to Biological Activity. Wiley, New York.

    Google Scholar 

  • Schardein, J. L. 1976. Drugs as Teratogens. CRC Press, Cleveland, Ohio.

    Google Scholar 

  • Shepard, I. H. 1980. Catalog of Teratogenic Agents ,3rd ed. Johns Hopkins University Press, Baltimore ,Maryland.

    Google Scholar 

  • Siegel, S. 1956. Pp. 127–136 in Nonparametric Statistics for the Behavioral Sciences. McGraw-Hill, New York.

    Google Scholar 

  • Smith, I. A., G. D. Berger, P. G. Seybold, and M. P. Serve. 1978. Relationships between carcinogenicity and theoretical reactivity indices in polycyclic aromatic hydrocarbons. Cancer Res. 38:2968–2977.

    CAS  Google Scholar 

  • Tinker, J. 1981. Relating mutagenicity to chemical structure. J. Chem. Inf. Comput. Sci. 21:3–7.

    Article  CAS  Google Scholar 

  • Wishnok, J. S., M. G. Archer, E. S. Edelman, and W. M. Rand. 1978. Nitrosamine carcinogenicity: A quantitative Hansch-Taft structure-activity relationship. Chem. Biol. Interact. 20:43–54.

    Article  CAS  Google Scholar 

  • Yuan, M., and P. C. Jurs. 1980. Computer-assisted structure-activity studies of chemical carcinogens. Polycyclic aromatic hydrocarbons. Toxicol. Appl. Pharmacol. 52:294–312.

    Article  CAS  Google Scholar 

  • Yuta, K., and P. C. Jurs. 1981. Computer-assisted studies of chemical carcinogens. Aromatic amines. J.Med. Chem. 24:241–251.

    Article  CAS  Google Scholar 

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© 1987 Plenum Press, New York

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Enslein, K. (1987). Computer-Assisted Prediction of Toxicity. In: Tardiff, R.G., Rodricks, J.V. (eds) Toxic Substances and Human Risk. Life Science Monographs. Springer, New York, NY. https://doi.org/10.1007/978-1-4684-5290-7_14

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  • DOI: https://doi.org/10.1007/978-1-4684-5290-7_14

  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-4684-5292-1

  • Online ISBN: 978-1-4684-5290-7

  • eBook Packages: Springer Book Archive

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