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1988 Fiscal Year Final Research Report Summary

Prediction of Human Acute Toxicity and Aquatic Toxicity from Chemical Structure by Pattern Recognition

Research Project

Project/Area Number 61571034
Research Category

Grant-in-Aid for General Scientific Research (C)

Allocation TypeSingle-year Grants
Research Field Physical pharmacy
Research InstitutionKitasato University

Principal Investigator

MORIGUCHI Ikuo  School of Pharmaceutical Sciences, Kitasato University, 薬学部, 教授 (90050343)

Co-Investigator(Kenkyū-buntansha) MATSUSHITA Yasuo  School of Pharmaceutical Sciences, Kitasato University, 薬学部, 講師 (40050653)
HIRONO Shuichi  School of Pharmaceutical Sciences, Kitasato University, 薬学部, 講師 (30146328)
Project Period (FY) 1986 – 1988
Keywordstoxicity prediction / human acute toxicity / aquatic toxicity / structure-toxicity relationship / quantitative structure-activity relationship / pattern recognition / 適応最小二乗法
Research Abstract

Quantitative structure-tixicity models have been developed for the prediction of human acute eixicity and gquatic tixicity ratings for a wide variety of organic chemicals using the adaptive least-squares and fuzzy adaptive least-squares.
The discriminant functions are based on substructural fragments obtained for 504 compounds in human acute tixicity and 329 compounds in aquatic toxicity. The data used for the derivation of the functions were mainly obtained from the clinical toxicology of commercial products compiled by gosselin et al. And the registry of Toxic Effects of Chemical Substances of U.S.Department of Health and Human Services.
The acxcuracy of classifying the chemicals into three toxicity ratings was 87% in the recognition and 82% in the leave-one out prediction for human acute toxicity, and 85% in the recognition and 78% in the leave-one-out prediction for aquatic toxicity. It is evident from these results that reasonably accurate discrimanant functions can be designed for the estimation of human and aquatic toxicity ratings.

  • Research Products

    (7 results)

All Other

All Publications (7 results)

  • [Publications] I.Moriguchi,;S.Hirono,;Y.Matsushita,;T.Nakagawa,;Q.Liu,: J.Pharmacobio-Dyn.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] I.Moriguchi,;S.Hirono,;Y.Matsushita,;T.Nakagawa,;Q.Liu,: Quant.Struct.-Act.Relat.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] I.Moriguchi,;S.Hirono,;Y.Matsushita,;T.Nakagawa,;Q.Liu,: Toxicology.

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 森口郁生: "構造活性相関とドラッグデザイン" 化学同人, 103-116 (1986)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Ikuo Moriguchi; Shuichi Hirono; Yasuo Matsushita; Takako Nakagawa; Qian Liu: "Toxicity Prediction from Chemical Structure by Adaptive Least Squares" J. Pharmacobio-Dyn.

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Ikuo Moriguchi; Shuichi Hirono; Yasuo Matsushita; Takako Nakagawa; Qian Liu: "Fuzzy Adaptive Least Squares and Its Use in QSAR" Quant. Struct-Act. Relat.

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Ikuo Moriguchi; Shuichi Hirono; Yasuo Matsushita; Takako Nakagawa; Qian Liu: "Quantitative Structure-Activity Relationship in Aquatic toxicology of Organic Chemicals" Toxicology.

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 1990-03-20  

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