Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?

Assessing the ecotoxicity of pharmaceuticals is of urgent need due to the recognition of their possible adverse effects on nontarget organisms in the aquatic environment. The reality of ecotoxicity data scarcity promotes the development and application of quantitative structure activity relationship...

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Autores principales:	Qingwei Bu, Qingshan Li, Yun Liu, Chun Cai
Formato:	article
Lenguaje:	EN
Publicado:	Hindawi Limited 2021
Materias:	Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/43474af22a624b58ae7b753a5afceab3
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spelling	oai:doaj.org-article:43474af22a624b58ae7b753a5afceab32021-11-08T02:36:51ZPerformance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?2090-907110.1155/2021/5563066https://doaj.org/article/43474af22a624b58ae7b753a5afceab32021-01-01T00:00:00Zhttp://dx.doi.org/10.1155/2021/5563066https://doaj.org/toc/2090-9071Assessing the ecotoxicity of pharmaceuticals is of urgent need due to the recognition of their possible adverse effects on nontarget organisms in the aquatic environment. The reality of ecotoxicity data scarcity promotes the development and application of quantitative structure activity relationship (QSAR) models. In the present study, we aimed to clarify whether a QSAR model of ecotoxicity specifically for pharmaceuticals is needed considering that pharmaceuticals are a class of chemicals with complex structures, multiple functional groups, and reactive properties. To this end, we conducted a performance comparison of two previously developed and validated QSAR models specifically for pharmaceuticals with the commonly used narcosis toxicity prediction model, i.e., Ecological Structure Activity Relationship (ECOSAR), using a subset of pharmaceuticals produced in China that had not been included in the training datasets of QSAR models under consideration. A variety of statistical measures demonstrated that the pharmaceutical specific model outperformed ECOSAR, indicating the necessity of developing a specific QSAR model of ecotoxicity for the active pharmaceutical contaminants. ECOSAR, which was generally used to predict the baseline or the minimum toxicity of a compound, generally underestimated the ecotoxicity of the analyzed pharmaceuticals. This could possibly be because some pharmaceuticals can react through specific modes of action. Nonetheless, it should be noted that 95% prediction intervals spread over approximately four orders of magnitude for both tested QSAR models specifically for pharmaceuticals.Qingwei BuQingshan LiYun LiuChun CaiHindawi LimitedarticleChemistryQD1-999ENJournal of Chemistry, Vol 2021 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chemistry QD1-999
spellingShingle	Chemistry QD1-999 Qingwei Bu Qingshan Li Yun Liu Chun Cai Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?
description	Assessing the ecotoxicity of pharmaceuticals is of urgent need due to the recognition of their possible adverse effects on nontarget organisms in the aquatic environment. The reality of ecotoxicity data scarcity promotes the development and application of quantitative structure activity relationship (QSAR) models. In the present study, we aimed to clarify whether a QSAR model of ecotoxicity specifically for pharmaceuticals is needed considering that pharmaceuticals are a class of chemicals with complex structures, multiple functional groups, and reactive properties. To this end, we conducted a performance comparison of two previously developed and validated QSAR models specifically for pharmaceuticals with the commonly used narcosis toxicity prediction model, i.e., Ecological Structure Activity Relationship (ECOSAR), using a subset of pharmaceuticals produced in China that had not been included in the training datasets of QSAR models under consideration. A variety of statistical measures demonstrated that the pharmaceutical specific model outperformed ECOSAR, indicating the necessity of developing a specific QSAR model of ecotoxicity for the active pharmaceutical contaminants. ECOSAR, which was generally used to predict the baseline or the minimum toxicity of a compound, generally underestimated the ecotoxicity of the analyzed pharmaceuticals. This could possibly be because some pharmaceuticals can react through specific modes of action. Nonetheless, it should be noted that 95% prediction intervals spread over approximately four orders of magnitude for both tested QSAR models specifically for pharmaceuticals.
format	article
author	Qingwei Bu Qingshan Li Yun Liu Chun Cai
author_facet	Qingwei Bu Qingshan Li Yun Liu Chun Cai
author_sort	Qingwei Bu
title	Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?
title_short	Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?
title_full	Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?
title_fullStr	Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?
title_full_unstemmed	Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?
title_sort	performance comparison between the specific and baseline prediction models of ecotoxicity for pharmaceuticals: is a specific qsar model inevitable?
publisher	Hindawi Limited
publishDate	2021
url	https://doaj.org/article/43474af22a624b58ae7b753a5afceab3
work_keys_str_mv	AT qingweibu performancecomparisonbetweenthespecificandbaselinepredictionmodelsofecotoxicityforpharmaceuticalsisaspecificqsarmodelinevitable AT qingshanli performancecomparisonbetweenthespecificandbaselinepredictionmodelsofecotoxicityforpharmaceuticalsisaspecificqsarmodelinevitable AT yunliu performancecomparisonbetweenthespecificandbaselinepredictionmodelsofecotoxicityforpharmaceuticalsisaspecificqsarmodelinevitable AT chuncai performancecomparisonbetweenthespecificandbaselinepredictionmodelsofecotoxicityforpharmaceuticalsisaspecificqsarmodelinevitable
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Performance Comparison between the Specific and Baseline Prediction Models of Ecotoxicity for Pharmaceuticals: Is a Specific QSAR Model Inevitable?

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