QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions?

Francesca Grisoni, Viviana Consonni, Sara Villa, Marco Vighi, Roberto Todeschini

Research output: Contribution to journalArticleAcademicpeer-review

47 Citations (Scopus)

Abstract

This study compares nine QSAR models for the prediction of BCF on fish: four KOW based models (Veith, Mackay, Bintein and TGD equations) and five complex models (EPI Suite BCFBAF, VEGA CAESAR, VEGA Meylan, VEGA Read-across and VEGA consensus). The aim is to test if increasing complexity leads to predictions that are more accurate than those based only on KOW are. To this end, experimental BCF data for 1056 compounds, along with experimental and predicted KOW values, were collected and used for the comparison. A particular focus has been placed on compounds for which metabolism, elimination and specific interactions with tissues can be hypothesized. VEGA Read-across improved global predictions with respect to the KOW based models and resulted to be a good approach to take into account metabolism and interactions with tissues. For the other complex models, several drawbacks were highlighted. Finally, for different classes of compounds (i.e. Perfluorinated Compounds, Organophosphorous Compounds, Synthetic Pyrethroids and Polychlorinated Biphenyls) results confirmed the mechanistic interpretation of the processes involved in their bioconcentration.

Original languageEnglish
Pages (from-to)171-179
Number of pages9
JournalChemosphere
Volume127
DOIs
Publication statusPublished - 1 May 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 Elsevier Ltd.

Keywords

  • BCF
  • Bioaccumulation
  • Bioconcentration
  • QSAR

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