Assessment of chemical screening outcomes based on different partitioning property estimation methods
Screening is widely used to prioritize chemicals according to their potential environmental hazard, as expressed in the attributes of persistence, bioaccumulation (B), toxicity and long range transport potential (LRTP). Many screening approaches for B and LRTP rely on the categorization of chemicals...
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ftufz:oai:ufz.de:10692 2023-12-10T09:46:15+01:00 Assessment of chemical screening outcomes based on different partitioning property estimation methods Zhang, X. Brown, T.N. Wania, F. Heimstad, E.S. Goss, Kai Uwe 2010 application/pdf https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=10692 https://doi.org/10.1016/j.envint.2010.03.010 en eng Elsevier Environment International 36 (6);; 514 - 520 https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=10692 https://dx.doi.org/10.1016/j.envint.2010.03.010 info:eu-repo/semantics/closedAccess ISSN: 0160-4120 Partitioning property estimation Chemical screening Long range transport potential Bioaccumulation potential Quantitative structure-property relationship Linear free energy relationship info:eu-repo/semantics/article https://purl.org/dc/dcmitype/Text 2010 ftufz https://doi.org/10.1016/j.envint.2010.03.010 2023-11-12T23:31:14Z Screening is widely used to prioritize chemicals according to their potential environmental hazard, as expressed in the attributes of persistence, bioaccumulation (B), toxicity and long range transport potential (LRTP). Many screening approaches for B and LRTP rely on the categorization of chemicals based on a comparison of their equilibrium partition coefficients between octanol and water (KOW), air and water (KAW) and octanol and air (KOA) with a threshold value. As experimental values of the properties are mostly unavailable for the large number of chemicals being screened, the use of quantitative structure-property relationships (QSPRs) and other computational chemistry methods becomes indispensable. Predictions by different methods often deviate considerably, and flawed predictions may lead to false positive/negative categorizations. We predicted the partitioning properties of 529 chemicals, culled from previous prioritization efforts, using the four prediction methods EPI Suite, SPARC, COSMOtherm, and ABSOLV. The four sets of predictions were used to screen the chemicals against various LRTP and B criteria. Screening results based on the four methods were consistent for only 70% of the chemicals. To further assess whether the means of estimating environmental phase partitioning has an impact, a subset of 110 chemicals was screened for elevated arctic contamination potential based on single-parameter and poly-parameter linear free energy relationships respectively. Different categorizations were observed for 5 out of 110 chemicals. Screening and categorization methods that rely on a decision whether a chemical's predicted property falls on either side of a threshold are likely to lead to a significant number of false positive/negative outcomes. We therefore suggest that screening should rather be based on numerical hazard or risk estimates that acknowledge and explicitly take into account the uncertainties of predicted properties. Article in Journal/Newspaper Arctic UFZ - Publication Index (Helmholtz-Centre for Environmental Research) Arctic Environment International 36 6 514 520 |
institution |
Open Polar |
collection |
UFZ - Publication Index (Helmholtz-Centre for Environmental Research) |
op_collection_id |
ftufz |
language |
English |
topic |
Partitioning property estimation Chemical screening Long range transport potential Bioaccumulation potential Quantitative structure-property relationship Linear free energy relationship |
spellingShingle |
Partitioning property estimation Chemical screening Long range transport potential Bioaccumulation potential Quantitative structure-property relationship Linear free energy relationship Zhang, X. Brown, T.N. Wania, F. Heimstad, E.S. Goss, Kai Uwe Assessment of chemical screening outcomes based on different partitioning property estimation methods |
topic_facet |
Partitioning property estimation Chemical screening Long range transport potential Bioaccumulation potential Quantitative structure-property relationship Linear free energy relationship |
description |
Screening is widely used to prioritize chemicals according to their potential environmental hazard, as expressed in the attributes of persistence, bioaccumulation (B), toxicity and long range transport potential (LRTP). Many screening approaches for B and LRTP rely on the categorization of chemicals based on a comparison of their equilibrium partition coefficients between octanol and water (KOW), air and water (KAW) and octanol and air (KOA) with a threshold value. As experimental values of the properties are mostly unavailable for the large number of chemicals being screened, the use of quantitative structure-property relationships (QSPRs) and other computational chemistry methods becomes indispensable. Predictions by different methods often deviate considerably, and flawed predictions may lead to false positive/negative categorizations. We predicted the partitioning properties of 529 chemicals, culled from previous prioritization efforts, using the four prediction methods EPI Suite, SPARC, COSMOtherm, and ABSOLV. The four sets of predictions were used to screen the chemicals against various LRTP and B criteria. Screening results based on the four methods were consistent for only 70% of the chemicals. To further assess whether the means of estimating environmental phase partitioning has an impact, a subset of 110 chemicals was screened for elevated arctic contamination potential based on single-parameter and poly-parameter linear free energy relationships respectively. Different categorizations were observed for 5 out of 110 chemicals. Screening and categorization methods that rely on a decision whether a chemical's predicted property falls on either side of a threshold are likely to lead to a significant number of false positive/negative outcomes. We therefore suggest that screening should rather be based on numerical hazard or risk estimates that acknowledge and explicitly take into account the uncertainties of predicted properties. |
format |
Article in Journal/Newspaper |
author |
Zhang, X. Brown, T.N. Wania, F. Heimstad, E.S. Goss, Kai Uwe |
author_facet |
Zhang, X. Brown, T.N. Wania, F. Heimstad, E.S. Goss, Kai Uwe |
author_sort |
Zhang, X. |
title |
Assessment of chemical screening outcomes based on different partitioning property estimation methods |
title_short |
Assessment of chemical screening outcomes based on different partitioning property estimation methods |
title_full |
Assessment of chemical screening outcomes based on different partitioning property estimation methods |
title_fullStr |
Assessment of chemical screening outcomes based on different partitioning property estimation methods |
title_full_unstemmed |
Assessment of chemical screening outcomes based on different partitioning property estimation methods |
title_sort |
assessment of chemical screening outcomes based on different partitioning property estimation methods |
publisher |
Elsevier |
publishDate |
2010 |
url |
https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=10692 https://doi.org/10.1016/j.envint.2010.03.010 |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic |
genre_facet |
Arctic |
op_source |
ISSN: 0160-4120 |
op_relation |
https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=10692 https://dx.doi.org/10.1016/j.envint.2010.03.010 |
op_rights |
info:eu-repo/semantics/closedAccess |
op_doi |
https://doi.org/10.1016/j.envint.2010.03.010 |
container_title |
Environment International |
container_volume |
36 |
container_issue |
6 |
container_start_page |
514 |
op_container_end_page |
520 |
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1784889600978714624 |