The potential to use QSAR to populate ecotoxicity characterisation factors for simplified LCIA and chemical prioritisation
(2018) In International Journal of Life Cycle Assessment 23(11). p.2208-2216- Abstract
Purpose: Today’s chemical society use and emit an enormous number of different, potentially ecotoxic, chemicals to the environment. The vast majority of substances do not have characterisation factors describing their ecotoxicity potential. A first stage, high throughput, screening tool is needed for prioritisation of which substances need further measures. Methods: USEtox characterisation factors were calculated in this work based on data generated by quantitative structure-activity relationship (QSAR) models to expand substance coverage where characterisation factors were missing. Existing QSAR models for physico-chemical data and ecotoxicity were used, and to further fill data gaps, an algae QSAR model was developed. The existing... (More)
Purpose: Today’s chemical society use and emit an enormous number of different, potentially ecotoxic, chemicals to the environment. The vast majority of substances do not have characterisation factors describing their ecotoxicity potential. A first stage, high throughput, screening tool is needed for prioritisation of which substances need further measures. Methods: USEtox characterisation factors were calculated in this work based on data generated by quantitative structure-activity relationship (QSAR) models to expand substance coverage where characterisation factors were missing. Existing QSAR models for physico-chemical data and ecotoxicity were used, and to further fill data gaps, an algae QSAR model was developed. The existing USEtox characterisation factors were used as reference to evaluate the impact from the use of QSARs to generate input data to USEtox, with focus on ecotoxicity data. An inventory of chemicals that make up the Swedish societal stock of plastic additives, and their associated predicted emissions, was used as a case study to rank chemicals according to their ecotoxicity potential. Results and discussion: For the 210 chemicals in the inventory, only 41 had characterisation factors in the USEtox database. With the use of QSAR generated substance data, an additional 89 characterisation factors could be calculated, substantially improving substance coverage in the ranking. The choice of QSAR model was shown to be important for the reliability of the results, but also with the best correlated model results, the discrepancies between characterisation factors based on estimated data and experimental data were very large. Conclusions: The use of QSAR estimated data as basis for calculation of characterisation factors, and the further use of those factors for ranking based on ecotoxicity potential, was assessed as a feasible way to gather substance data for large datasets. However, further research and development of the guidance on how to make use of estimated data is needed to achieve improvement of the accuracy of the results.
(Less)
- author
- Holmquist, Hanna ; Lexén, Jenny ; Rahmberg, Magnus ; Sahlin, Ullrika LU ; Palm, Julia Grönholdt and Rydberg, Tomas
- organization
- publishing date
- 2018-11
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Characterisation factors, Plastic additives, Prioritisation, QSAR, USEtox
- in
- International Journal of Life Cycle Assessment
- volume
- 23
- issue
- 11
- pages
- 2208 - 2216
- publisher
- Ecomed Publishers
- external identifiers
-
- scopus:85045266302
- ISSN
- 0948-3349
- DOI
- 10.1007/s11367-018-1452-x
- language
- English
- LU publication?
- yes
- id
- 4ead6ff4-69e0-41a4-ae84-05f2d7225483
- date added to LUP
- 2018-04-26 16:00:44
- date last changed
- 2022-04-02 00:00:53
@article{4ead6ff4-69e0-41a4-ae84-05f2d7225483,
abstract = {{<p>Purpose: Today’s chemical society use and emit an enormous number of different, potentially ecotoxic, chemicals to the environment. The vast majority of substances do not have characterisation factors describing their ecotoxicity potential. A first stage, high throughput, screening tool is needed for prioritisation of which substances need further measures. Methods: USEtox characterisation factors were calculated in this work based on data generated by quantitative structure-activity relationship (QSAR) models to expand substance coverage where characterisation factors were missing. Existing QSAR models for physico-chemical data and ecotoxicity were used, and to further fill data gaps, an algae QSAR model was developed. The existing USEtox characterisation factors were used as reference to evaluate the impact from the use of QSARs to generate input data to USEtox, with focus on ecotoxicity data. An inventory of chemicals that make up the Swedish societal stock of plastic additives, and their associated predicted emissions, was used as a case study to rank chemicals according to their ecotoxicity potential. Results and discussion: For the 210 chemicals in the inventory, only 41 had characterisation factors in the USEtox database. With the use of QSAR generated substance data, an additional 89 characterisation factors could be calculated, substantially improving substance coverage in the ranking. The choice of QSAR model was shown to be important for the reliability of the results, but also with the best correlated model results, the discrepancies between characterisation factors based on estimated data and experimental data were very large. Conclusions: The use of QSAR estimated data as basis for calculation of characterisation factors, and the further use of those factors for ranking based on ecotoxicity potential, was assessed as a feasible way to gather substance data for large datasets. However, further research and development of the guidance on how to make use of estimated data is needed to achieve improvement of the accuracy of the results.</p>}},
author = {{Holmquist, Hanna and Lexén, Jenny and Rahmberg, Magnus and Sahlin, Ullrika and Palm, Julia Grönholdt and Rydberg, Tomas}},
issn = {{0948-3349}},
keywords = {{Characterisation factors; Plastic additives; Prioritisation; QSAR; USEtox}},
language = {{eng}},
number = {{11}},
pages = {{2208--2216}},
publisher = {{Ecomed Publishers}},
series = {{International Journal of Life Cycle Assessment}},
title = {{The potential to use QSAR to populate ecotoxicity characterisation factors for simplified LCIA and chemical prioritisation}},
url = {{http://dx.doi.org/10.1007/s11367-018-1452-x}},
doi = {{10.1007/s11367-018-1452-x}},
volume = {{23}},
year = {{2018}},
}