A framework for evaluating the contribution of transformation products to chemical persistence in the environment

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A framework for evaluating the contribution of transformation products to chemical persistence in the environment. / Ng, Carla A.; Scheringer, Martin; Fenner, Kathrin et al.
in: Environmental Science & Technology, Jahrgang 45, Nr. 1, 01.01.2011, S. 111-117.

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

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@article{279dd63cd2bb43c4ac9b0d485552ed61,
title = "A framework for evaluating the contribution of transformation products to chemical persistence in the environment",
abstract = "The REACH legislation of the EU requires that transformation products be included in chemicals assessment for chemicals produced or imported in amounts exceeding 100 tonnes/year. However, including transformation products in assessments could be considered an intractable problem, particularly given the paucity of available data and the difficulty of predicting the most likely transformation route from the many possible products of a complex parent chemical (the so-called {"}combinatorial explosion{"} problem). Here, we present a scheme for identifying transformation products that substantially contribute to the joint persistence of a parent chemical and its substance family. Our scheme integrates methods for the prediction of biodegradation products, the estimation of physicochemical properties and degradation half-lives, and the calculation of a persistence metric, the joint persistence. We compare results from our scheme to 22 test cases with known transformation products. Our results highlight that the {"}combinatorial explosion{"} problem can be managed but that there is a serious need for better data for environmental half-lives of chemicals.",
keywords = "Chemistry, Biodegradation, Environmental, Biotransformation, Environmental Monitoring, Environmental Policy, Environmental Pollutants, Environmental Pollution, European Union, Risk Assessment",
author = "Ng, {Carla A.} and Martin Scheringer and Kathrin Fenner and Konrad Hungerbuhler",
year = "2011",
month = jan,
day = "1",
doi = "10.1021/es1010237",
language = "English",
volume = "45",
pages = "111--117",
journal = "Environmental Science & Technology",
issn = "0013-936X",
publisher = "ACS Publications",
number = "1",

}

RIS

TY - JOUR

T1 - A framework for evaluating the contribution of transformation products to chemical persistence in the environment

AU - Ng, Carla A.

AU - Scheringer, Martin

AU - Fenner, Kathrin

AU - Hungerbuhler, Konrad

PY - 2011/1/1

Y1 - 2011/1/1

N2 - The REACH legislation of the EU requires that transformation products be included in chemicals assessment for chemicals produced or imported in amounts exceeding 100 tonnes/year. However, including transformation products in assessments could be considered an intractable problem, particularly given the paucity of available data and the difficulty of predicting the most likely transformation route from the many possible products of a complex parent chemical (the so-called "combinatorial explosion" problem). Here, we present a scheme for identifying transformation products that substantially contribute to the joint persistence of a parent chemical and its substance family. Our scheme integrates methods for the prediction of biodegradation products, the estimation of physicochemical properties and degradation half-lives, and the calculation of a persistence metric, the joint persistence. We compare results from our scheme to 22 test cases with known transformation products. Our results highlight that the "combinatorial explosion" problem can be managed but that there is a serious need for better data for environmental half-lives of chemicals.

AB - The REACH legislation of the EU requires that transformation products be included in chemicals assessment for chemicals produced or imported in amounts exceeding 100 tonnes/year. However, including transformation products in assessments could be considered an intractable problem, particularly given the paucity of available data and the difficulty of predicting the most likely transformation route from the many possible products of a complex parent chemical (the so-called "combinatorial explosion" problem). Here, we present a scheme for identifying transformation products that substantially contribute to the joint persistence of a parent chemical and its substance family. Our scheme integrates methods for the prediction of biodegradation products, the estimation of physicochemical properties and degradation half-lives, and the calculation of a persistence metric, the joint persistence. We compare results from our scheme to 22 test cases with known transformation products. Our results highlight that the "combinatorial explosion" problem can be managed but that there is a serious need for better data for environmental half-lives of chemicals.

KW - Chemistry

KW - Biodegradation, Environmental

KW - Biotransformation

KW - Environmental Monitoring

KW - Environmental Policy

KW - Environmental Pollutants

KW - Environmental Pollution

KW - European Union

KW - Risk Assessment

UR - http://www.scopus.com/inward/record.url?scp=78650688493&partnerID=8YFLogxK

U2 - 10.1021/es1010237

DO - 10.1021/es1010237

M3 - Journal articles

C2 - 20857929

VL - 45

SP - 111

EP - 117

JO - Environmental Science & Technology

JF - Environmental Science & Technology

SN - 0013-936X

IS - 1

ER -

DOI