Classification of potential endocrine disrupters on the basis of molecular structure using a nonlinear modeling method

Alessandra Roncaglioni, Marjana Novič, Marjan Vračko, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

A methodology for the classification of endocrine disruption chemicals is proposed. It is based on a data set of 106 substances extracted from the list of 553 chemicals that were inspected by the European Union Commission for the scientific evidence of their endocrine disruption activity. The substances belong to different categories defined in the EU Commission report: (i) literature evidence for certainly active as endocrine disrupters, (ii) for potentially active, (iii) for less probable active - lacking evidence, and (iv) for certainty nonactive. 3D molecular coordinates were calculated using the AM1 or the PM3 optimization method. From 3D coordinates an extensive set of molecular descriptors was calculated. The classification model based on the counterpropagation neural network was constructed and evaluated. This is the first time that the counterpropagation neural network is applied for the classification of compounds regarding their literature evidence for the endocrine disruption activity. The developed classification model is proposed as a tool for a preliminary assessment of potential endocrine disrupters, which would help the assessors to make the priority list for a large amount of chemicals that have to be tested with more expensive in vitro and in vivo methods.

Original languageEnglish
Pages (from-to)300-309
Number of pages10
JournalJournal of Chemical Information and Computer Sciences
Volume44
Issue number2
Publication statusPublished - Mar 2004

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Theory and Mathematics
  • Computer Science Applications
  • Information Systems

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