QSAR-Based Estimation of Species Sensitivity Distribution Parameters: An Exploratory Investigation

R.P.J. Hoondert; R. Oldenkamp; D. de Zwart; D. van de Meent; L. Posthuma

doi:10.1002/etc.4601

QSAR-Based Estimation of Species Sensitivity Distribution Parameters: An Exploratory Investigation

R.P.J. Hoondert, R. Oldenkamp, D. de Zwart, D. van de Meent, L. Posthuma

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

Abstract

© 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETACEcological risk assessments are hampered by limited availability of ecotoxicity data. The present study aimed to explore the possibility of deriving species sensitivity distribution (SSD) parameters for nontested compounds, based on simple physicochemical characteristics, known SSDs for data-rich compounds, and a quantitative structure–activity relationship (QSAR)-type approach. The median toxicity of a data-poor chemical for species assemblages significantly varies with values of the physicochemical descriptors, especially when based on high-quality SSD data (from either acute median effect concentrations or chronic no-observed-effect concentrations). Beyond exploratory uses, we discuss how the precision of QSAR-based SSDs can be improved to construct models that accurately predict the SSD parameters of data-poor chemicals. The current models show that the concept of QSAR-based SSDs supports screening-level evaluations of the potential ecotoxicity of compounds for which data are lacking. Environ Toxicol Chem 2019;38:2764–2770. © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.

Original language	English
Pages (from-to)	2764-2770
Journal	Environmental toxicology and chemistry
Volume	38
Issue number	12
DOIs	https://doi.org/10.1002/etc.4601
Publication status	Published - 1 Dec 2019
Externally published	Yes

Funding

We thank J. Slootweg (RIVM) for cross‐checking the manuscript and statistical analyses. The present study was funded by SOLUTIONS and cofunded by 1) the Dutch Foundation for Applied Water Research (STOWA) in the context of the project “Development of the Ecological Key Factor Toxicity” (Ecologische Sleutel Factor Toxiciteit), and 2) the KennisImpuls Waterkwaliteit. The SOLUTIONS project is supported by the European Union Seventh Framework Programme (FP7‐ENV‐2013‐two‐stage Collaborative project) under grant agreement 603437.

Funders	Funder number
Dutch Foundation for Applied Water Research
SOLUTIONS
Seventh Framework Programme	603437
Seventh Framework Programme

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title = "QSAR-Based Estimation of Species Sensitivity Distribution Parameters: An Exploratory Investigation",

abstract = "{\textcopyright} 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETACEcological risk assessments are hampered by limited availability of ecotoxicity data. The present study aimed to explore the possibility of deriving species sensitivity distribution (SSD) parameters for nontested compounds, based on simple physicochemical characteristics, known SSDs for data-rich compounds, and a quantitative structure–activity relationship (QSAR)-type approach. The median toxicity of a data-poor chemical for species assemblages significantly varies with values of the physicochemical descriptors, especially when based on high-quality SSD data (from either acute median effect concentrations or chronic no-observed-effect concentrations). Beyond exploratory uses, we discuss how the precision of QSAR-based SSDs can be improved to construct models that accurately predict the SSD parameters of data-poor chemicals. The current models show that the concept of QSAR-based SSDs supports screening-level evaluations of the potential ecotoxicity of compounds for which data are lacking. Environ Toxicol Chem 2019;38:2764–2770. {\textcopyright} 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.",

author = "R.P.J. Hoondert and R. Oldenkamp and {de Zwart}, D. and {van de Meent}, D. and L. Posthuma",

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doi = "10.1002/etc.4601",

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AU - Hoondert, R.P.J.

AU - Oldenkamp, R.

AU - de Zwart, D.

AU - van de Meent, D.

AU - Posthuma, L.

PY - 2019/12/1

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AB - © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETACEcological risk assessments are hampered by limited availability of ecotoxicity data. The present study aimed to explore the possibility of deriving species sensitivity distribution (SSD) parameters for nontested compounds, based on simple physicochemical characteristics, known SSDs for data-rich compounds, and a quantitative structure–activity relationship (QSAR)-type approach. The median toxicity of a data-poor chemical for species assemblages significantly varies with values of the physicochemical descriptors, especially when based on high-quality SSD data (from either acute median effect concentrations or chronic no-observed-effect concentrations). Beyond exploratory uses, we discuss how the precision of QSAR-based SSDs can be improved to construct models that accurately predict the SSD parameters of data-poor chemicals. The current models show that the concept of QSAR-based SSDs supports screening-level evaluations of the potential ecotoxicity of compounds for which data are lacking. Environ Toxicol Chem 2019;38:2764–2770. © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.

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JO - Environmental toxicology and chemistry

JF - Environmental toxicology and chemistry

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ER -

QSAR-Based Estimation of Species Sensitivity Distribution Parameters: An Exploratory Investigation

Abstract

Funding

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