A framework for evaluating the contribution of transformation products to chemical persistence in the environment
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In: Environmental Science & Technology, Vol. 45, No. 1, 01.01.2011, p. 111-117.
Research output: Journal contributions › Journal articles › Research › peer-review
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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 -