Expert QSAR system for predicting the bioconcentration factor under the REACH regulation

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

doi:10.1016/j.envres.2016.04.032

Expert QSAR system for predicting the bioconcentration factor under the REACH regulation

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

Research output: Contribution to journal › Article › Academic › peer-review

22 Citations (Scopus)

Abstract

Expert systems are a rational integration of several models that generally aim to exploit their advantages and overcome their drawbacks. This work is founded on our previously published Quantitative Structure-Activity Relationship (QSAR) classification scheme, which detects compounds whose Bioconcentration Factor (BCF) is (1) well predicted by the octanol-water partition coefficient (K_OW), (2) underestimated by K_OW or (3) overestimated by K_OW. The classification scheme served as the starting point to identify and combine the best BCF model for each class among three VEGA models and one K_OW-based equation. The rationalized model integration showed stability and surprising performance on unknown data when compared with benchmark BCF models. Model simplicity, transparency and mechanistic interpretation were fostered in order to allow for its application and acceptance within the REACH framework.

Original language	English
Pages (from-to)	507-512
Number of pages	6
Journal	Environmental Research
Volume	148
DOIs	https://doi.org/10.1016/j.envres.2016.04.032
Publication status	Published - 1 Jul 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 Elsevier Inc.

Keywords

BCF
Bioaccumulation
Expert system
QSAR
TGD
VEGA

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10.1016/j.envres.2016.04.032

Cite this

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abstract = "Expert systems are a rational integration of several models that generally aim to exploit their advantages and overcome their drawbacks. This work is founded on our previously published Quantitative Structure-Activity Relationship (QSAR) classification scheme, which detects compounds whose Bioconcentration Factor (BCF) is (1) well predicted by the octanol-water partition coefficient (KOW), (2) underestimated by KOW or (3) overestimated by KOW. The classification scheme served as the starting point to identify and combine the best BCF model for each class among three VEGA models and one KOW-based equation. The rationalized model integration showed stability and surprising performance on unknown data when compared with benchmark BCF models. Model simplicity, transparency and mechanistic interpretation were fostered in order to allow for its application and acceptance within the REACH framework.",

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AU - Todeschini, Roberto

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Expert QSAR system for predicting the bioconcentration factor under the REACH regulation

Abstract

Bibliographical note

Keywords

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