Investigating the mechanisms of bioconcentration through QSAR classification trees

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

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

21 Citaten (Scopus)

Samenvatting

This paper proposes a scheme to predict whether a compound (1) is mainly stored within lipid tissues, (2) has additional storage sites (e.g., proteins), or (3) is metabolized/eliminated with a reduced bioconcentration. The approach is based on two validated QSAR (Quantitative Structure-Activity Relationship) trees, whose salient features are: (a) descriptor interpretability and (b) simplicity. Trees were developed for 779 organic compounds, the TGD approach was used to quantify the lipid-driven bioconcentration, and a refined machine-learning optimization procedure was applied. We focused on molecular descriptor interpretation, which allowed us to gather new mechanistic insights into the bioconcentration mechanisms.

Originele taal-2Engels
Pagina's (van-tot)198-205
Aantal pagina's8
TijdschriftEnvironment International
Volume88
DOI's
StatusGepubliceerd - 1 mrt 2016
Extern gepubliceerdJa

Bibliografische nota

Publisher Copyright:
© 2015 Elsevier Ltd.

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