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.

Grisoni, F., Consonni, V., Vighi, M., Villa, S., Todeschini, R. (2016). Investigating the mechanisms of bioconcentration through QSAR classification trees. ENVIRONMENT INTERNATIONAL, 88, 198-205 [10.1016/j.envint.2015.12.024].

Investigating the mechanisms of bioconcentration through QSAR classification trees

GRISONI, FRANCESCA
;
CONSONNI, VIVIANA;VIGHI, MARCO;VILLA, SARA;TODESCHINI, ROBERTO
2016

Abstract

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.
Articolo in rivista - Articolo scientifico
BCF; Bioconcentration; CART; Mechanisms; Molecular descriptors; QSAR;
BCF; Bioconcentration; CART; Mechanisms; Molecular descriptors; QSAR;
Bioconcentration, CART, Mechanisms, QSAR, BCF, Molecular descriptors
English
2016
88
198
205
none
Grisoni, F., Consonni, V., Vighi, M., Villa, S., Todeschini, R. (2016). Investigating the mechanisms of bioconcentration through QSAR classification trees. ENVIRONMENT INTERNATIONAL, 88, 198-205 [10.1016/j.envint.2015.12.024].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/101916
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