QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants
Abstract The aim of this project is to establish models to predict the biomagnification of contaminants present in Baltic Sea biota. In this paper a quantitative model that we term QSBMR—Quantitative Structure Biomagnification Relationships is presented. This model describes the relationship between...
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crwiley:10.1002/cem.1014 2024-09-09T20:12:37+00:00 QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants Lundstedt‐Enkel, Katrin Lek, Per M. Lundstedt, Torbjörn Örberg, Jan 2006 http://dx.doi.org/10.1002/cem.1014 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcem.1014 https://onlinelibrary.wiley.com/doi/full/10.1002/cem.1014 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of Chemometrics volume 20, issue 8-10, page 392-401 ISSN 0886-9383 1099-128X journal-article 2006 crwiley https://doi.org/10.1002/cem.1014 2024-06-20T04:21:32Z Abstract The aim of this project is to establish models to predict the biomagnification of contaminants present in Baltic Sea biota. In this paper a quantitative model that we term QSBMR—Quantitative Structure Biomagnification Relationships is presented. This model describes the relationship between the biomagnification factors (BMFs) for several organochlorines (OCs) and brominated flame retardants (BFRs), for example, polychlorinated biphenyls (PCBs), polybrominated diphenylethers (PBDEs) and hexabromocyclododecane (HBCD), and their descriptors, for example, physico‐chemical properties and structural descriptors. The concentrations of contaminants in herring ( Clupea harengus ) muscle and guillemot ( Uria aalge ) egg from the Baltic Sea were used. The BMFs were calculated with the randomly sampled ratios (RSR) method that denotes the BMFs with a measure of the variation. In order to describe the physico‐chemical properties and chemical structures, approximately 100 descriptors for the contaminants were generated: (a), by using the software (TSAR); (b) finding log K ow values from the literature, and (c) creating binary fingerprint variables that described the position of the chlorine and bromine for the respective PCB and PBDE molecules. Partial least squares (PLS) regression was used to model the relationship between the contaminants' BMF and the descriptors and the resulting QSBMR revealed that more than 20 descriptors in combination were important for the biomagnification of OCs and BFRs between herring and guillemot. The model including all contaminants ( R 2 X = 0.73, R 2 Y = 0.87 and Q 2 = 0.63, three components) explained approximately as much of the variation as the model with the PCBs alone ( R 2 X = 0.83, R 2 Y = 0.87 and Q 2 = 0.58, two components). The model with the BFRs alone ( R 2 X = 0.68, R 2 Y = 0.88 and Q 2 = 0.41, two components) had a slightly lower Q 2 than the model including all contaminants. For validation, a training set of seven contaminants was selected by multivariate design (MVD) ... Article in Journal/Newspaper Uria aalge uria Wiley Online Library Journal of Chemometrics 20 8-10 392 401 |
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English |
description |
Abstract The aim of this project is to establish models to predict the biomagnification of contaminants present in Baltic Sea biota. In this paper a quantitative model that we term QSBMR—Quantitative Structure Biomagnification Relationships is presented. This model describes the relationship between the biomagnification factors (BMFs) for several organochlorines (OCs) and brominated flame retardants (BFRs), for example, polychlorinated biphenyls (PCBs), polybrominated diphenylethers (PBDEs) and hexabromocyclododecane (HBCD), and their descriptors, for example, physico‐chemical properties and structural descriptors. The concentrations of contaminants in herring ( Clupea harengus ) muscle and guillemot ( Uria aalge ) egg from the Baltic Sea were used. The BMFs were calculated with the randomly sampled ratios (RSR) method that denotes the BMFs with a measure of the variation. In order to describe the physico‐chemical properties and chemical structures, approximately 100 descriptors for the contaminants were generated: (a), by using the software (TSAR); (b) finding log K ow values from the literature, and (c) creating binary fingerprint variables that described the position of the chlorine and bromine for the respective PCB and PBDE molecules. Partial least squares (PLS) regression was used to model the relationship between the contaminants' BMF and the descriptors and the resulting QSBMR revealed that more than 20 descriptors in combination were important for the biomagnification of OCs and BFRs between herring and guillemot. The model including all contaminants ( R 2 X = 0.73, R 2 Y = 0.87 and Q 2 = 0.63, three components) explained approximately as much of the variation as the model with the PCBs alone ( R 2 X = 0.83, R 2 Y = 0.87 and Q 2 = 0.58, two components). The model with the BFRs alone ( R 2 X = 0.68, R 2 Y = 0.88 and Q 2 = 0.41, two components) had a slightly lower Q 2 than the model including all contaminants. For validation, a training set of seven contaminants was selected by multivariate design (MVD) ... |
format |
Article in Journal/Newspaper |
author |
Lundstedt‐Enkel, Katrin Lek, Per M. Lundstedt, Torbjörn Örberg, Jan |
spellingShingle |
Lundstedt‐Enkel, Katrin Lek, Per M. Lundstedt, Torbjörn Örberg, Jan QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
author_facet |
Lundstedt‐Enkel, Katrin Lek, Per M. Lundstedt, Torbjörn Örberg, Jan |
author_sort |
Lundstedt‐Enkel, Katrin |
title |
QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
title_short |
QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
title_full |
QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
title_fullStr |
QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
title_full_unstemmed |
QSBMR—Quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
title_sort |
qsbmr—quantitative structure biomagnification relationships: physicochemical and structural descriptors important for the biomagnification of organochlorines and brominated flame retardants |
publisher |
Wiley |
publishDate |
2006 |
url |
http://dx.doi.org/10.1002/cem.1014 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcem.1014 https://onlinelibrary.wiley.com/doi/full/10.1002/cem.1014 |
genre |
Uria aalge uria |
genre_facet |
Uria aalge uria |
op_source |
Journal of Chemometrics volume 20, issue 8-10, page 392-401 ISSN 0886-9383 1099-128X |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/cem.1014 |
container_title |
Journal of Chemometrics |
container_volume |
20 |
container_issue |
8-10 |
container_start_page |
392 |
op_container_end_page |
401 |
_version_ |
1809947202439610368 |