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Article ; Online: Stability of aspartame in the soft drinks: Identification of the novel phototransformation products and their toxicity evaluation.

Trawiński, Jakub / Skibiński, Robert

Food research international (Ottawa, Ont.)

2023 Volume 173, Issue Pt 1, Page(s) 113365

Abstract: Photolytic transformation of aspartame - a widely used artificial sweetener - under the simulated sunlight was studied for the first time. The experiments were conducted in pH range of 2.5 - 7.0 and in eight soft drinks available in the market. The ... ...

Abstract	Photolytic transformation of aspartame - a widely used artificial sweetener - under the simulated sunlight was studied for the first time. The experiments were conducted in pH range of 2.5 - 7.0 and in eight soft drinks available in the market. The highest degradation rate in the tested buffered solutions was observed under the neutral pH conditions. Irradiation of the soft drinks resulted in significantly (up to tenfold) faster degradation of aspartame, regardless of its initial concentration in the beverage. Such considerable acceleration of decomposition, not reported for aspartame so far, was ascribed to influence of the co-occurring ingredients, which can act as the photosensitizers. These findings indicate that some formulations may be particularly unfavorable in the context of aspartame photostability. Qualitative analysis of the studied processes revealed formation of six phototransformation products including three previously not described. In silico estimation of toxicity showed that some of the identified photoproducts, including the novel phenolic derivatives, may be more harmful than the parent compound. Taking into account relatively extensive formation of those products in the soft drinks, such finding may be particularly important from the food safety point of view.
MeSH term(s)	Aspartame/analysis ; Sweetening Agents/toxicity ; Sweetening Agents/analysis ; Carbonated Beverages/analysis ; Beverages/analysis
Chemical Substances	Aspartame (Z0H242BBR1) ; Sweetening Agents
Language	English
Publishing date	2023-08-07
Publishing country	Canada
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1111695-x
ISSN	1873-7145 ; 0963-9969
ISSN (online)	1873-7145
ISSN	0963-9969
DOI	10.1016/j.foodres.2023.113365
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Article ; Online: Stability of aspartame in the soft drinks: Identification of the novel phototransformation products and their toxicity evaluation

Trawiński, Jakub / Skibiński, Robert

Food Research International. 2023 Aug. 07, p.113365-

2023 , Page(s) 113365–

Abstract: Photolytic transformation of aspartame – a widely used artificial sweetener – under the simulated sunlight was studied for the first time. The experiments were conducted in pH range of 2.5 – 7.0 and in eight soft drinks available in the market. The ... ...

Abstract	Photolytic transformation of aspartame – a widely used artificial sweetener – under the simulated sunlight was studied for the first time. The experiments were conducted in pH range of 2.5 – 7.0 and in eight soft drinks available in the market. The highest degradation rate in the tested buffered solutions was observed under the neutral pH conditions. Irradiation of the soft drinks resulted in significantly (up to tenfold) faster degradation of aspartame, regardless of its initial concentration in the beverage. Such considerable acceleration of decomposition, not reported for aspartame so far, was ascribed to influence of the co-occurring ingredients, which can act as the photosensitizers. These findings indicate that some formulations may be particularly unfavorable in the context of aspartame photostability. Qualitative analysis of the studied processes revealed formation of six phototransformation products including three previously not described. In silico estimation of toxicity showed that some of the identified photoproducts, including the novel phenolic derivatives, may be more harmful than the parent compound. Taking into account relatively extensive formation of those products in the soft drinks, such finding may be particularly important from the food safety point of view.
Keywords	aspartame ; beverages ; computer simulation ; food research ; food safety ; irradiation ; lighting ; markets ; pH ; photochemistry ; photostability ; qualitative analysis ; toxicity ; Artificial sweeteners ; Food additives ; Photodegradation ; In silico toxicity ; LC-MS ; LC ; HPLC ; UHPLC ; DAD ; dp ; MS ; MS/MS ; Q-TOF ; ESI ; CID ; m/z ; Da ; UV ; UV-A ; Vis ; PET ; Asp ; Phe ; DKP ; o- ; TP ; C0 ; t1/2 ; R2 ; 3R ; mQSAR ; AR ; AhR ; ER ; GR ; hERG ; LXR ; MR ; PPAR ; PR
Language	English
Dates of publication	2023-0807
Publishing place	Elsevier Ltd
Document type	Article ; Online
Note	Pre-press version
ZDB-ID	1111695-x
ISSN	1873-7145 ; 0963-9969
ISSN (online)	1873-7145
ISSN	0963-9969
DOI	10.1016/j.foodres.2023.113365
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Article: Comparative analysis of in vivo and in silico toxicity evaluation of the organoiodine compounds towards D.magna using multivariate chemometric approach: A study on the example of amiodarone phototransformation products

Trawiński, Jakub / Skibiński, Robert

Chemosphere. 2022 Apr., v. 292

2022

Abstract: In the present study the photochemical fate of organoiodine compound – amiodarone was performed. The drug turned out to be highly susceptible to UV–Vis irradiation, especially in the presence of humic substances and organic matrix. Qualitative LC-MS ... ...

Abstract	In the present study the photochemical fate of organoiodine compound – amiodarone was performed. The drug turned out to be highly susceptible to UV–Vis irradiation, especially in the presence of humic substances and organic matrix. Qualitative LC-MS analysis revealed formation of twelve – mainly previously unreported – transformation products (TPs). Four major TPs were submitted to the toxicity analysis with the use of D. magna. All of the tested TPs presented higher toxic potential than the parent compound. The phenolic TPs were approximately 100 times more toxic than amiodarone. Toxic properties of the major TPs resulted in steadily increasing toxic potential of the photo-generated mixture over the time of irradiation. Moreover, the experimental toxicity data, concerning the TPs, were compared with results estimated by 6 in silico models with the use of a multivariate chemometric analysis. The results showed that the applied computational methods were able neither to correctly predict toxic properties of the studied compounds, nor the trends in change of their toxic parameters. Additional validation of in silico models ability to predict toxicity of iodinated organic compounds showed that the studied computational methods do not present sufficient prediction ability. Therefore their estimations concerning organoiodines should be verified using experimental tests.
Keywords	chemometrics ; computer simulation ; drugs ; irradiation ; organoiodine compounds ; photochemistry ; prediction ; toxicity
Language	English
Dates of publication	2022-04
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.133420
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Article ; Online: Multivariate Chemometric Comparison of Forced Degradation and Electrochemical Oxidation LC-MS Profiles of Maraviroc.

Wroński, Michał / Trawiński, Jakub / Komsta, Łukasz / Skibiński, Robert

Molecules (Basel, Switzerland)

2023 Volume 28, Issue 3

Abstract: In this study, nine forced degradation products of maraviroc were found using chemometric analysis. This antiretroviral drug was subjected to photolytic, oxidative, as well as neutral, basic and acidic hydrolysis stress conditions. Additionally, its ... ...

Abstract	In this study, nine forced degradation products of maraviroc were found using chemometric analysis. This antiretroviral drug was subjected to photolytic, oxidative, as well as neutral, basic and acidic hydrolysis stress conditions. Additionally, its electrochemical transformation on platinum, gold and glassy carbon screen-printed electrodes was examined. This study showed that maraviroc is especially susceptible to UVA, H
MeSH term(s)	Chromatography, Liquid/methods ; Maraviroc ; Chemometrics ; Chromatography, High Pressure Liquid/methods ; Tandem Mass Spectrometry/methods ; Hydrogen Peroxide ; Platinum ; Drug Stability ; Oxidation-Reduction ; Hydrolysis ; Photolysis
Chemical Substances	Maraviroc (MD6P741W8A) ; Hydrogen Peroxide (BBX060AN9V) ; Platinum (49DFR088MY)
Language	English
Publishing date	2023-01-25
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28031195
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Article: Electrochemical Simulation of Phase I Hepatic Metabolism of Voriconazole Using a Screen-Printed Iron(II) Phthalocyanine Electrode.

Wroński, Michał / Trawiński, Jakub / Skibiński, Robert

Pharmaceutics

2023 Volume 15, Issue 11

Abstract: Understanding the metabolism of pharmaceutical compounds is a fundamental prerequisite for ensuring their safety and efficacy in clinical use. However, conventional methods for monitoring drug metabolism often come with the drawbacks of being time- ... ...

Abstract	Understanding the metabolism of pharmaceutical compounds is a fundamental prerequisite for ensuring their safety and efficacy in clinical use. However, conventional methods for monitoring drug metabolism often come with the drawbacks of being time-consuming and costly. In an ongoing quest for innovative approaches, the application of electrochemistry in metabolism studies has gained prominence as a promising approach for the synthesis and analysis of drug transformation products. In this study, we investigated the hepatic metabolism of voriconazole, an antifungal medication, by utilizing human liver microsomes (HLM) assay coupled with LC-MS. Based on the obtained results, the electrochemical parameters were optimized to simulate the biotransformation reactions. Among the various electrodes tested, the chemometric analysis revealed that the iron(II) phthalocyanine electrode was the most effective in catalyzing the formation of all hepatic voriconazole metabolites. These findings exemplify the potential of phthalocyanine electrodes as an efficient and cost-effective tool for simulating the intricate metabolic processes involved in drug biotransformation, offering new possibilities in the field of pharmaceutical research. Additionally, in silico analysis showed that two detected metabolites may exhibit significantly higher acute toxicity and mutagenic potential than the parent compound.
Language	English
Publishing date	2023-11-04
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2527217-2
ISSN	1999-4923
ISSN	1999-4923
DOI	10.3390/pharmaceutics15112586
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Article ; Online: Antifungal drugs in the aquatic environment: A review on sources, occurrence, toxicity, health effects, removal strategies and future challenges.

Wroński, Michał / Trawiński, Jakub / Skibiński, Robert

Journal of hazardous materials

2023 Volume 465, Page(s) 133167

Abstract: Fungal infections pose a significant global health burden, resulting in millions of severe cases and deaths annually. The escalating demand for effective antifungal treatments has led to a rise in the wholesale distribution of antifungal drugs, which ... ...

Abstract	Fungal infections pose a significant global health burden, resulting in millions of severe cases and deaths annually. The escalating demand for effective antifungal treatments has led to a rise in the wholesale distribution of antifungal drugs, which consequently has led to their release into the environment, posing a threat to ecosystems and human health. This article aims to provide a comprehensive review of the presence and distribution of antifungal drugs in the environment, evaluate their potential ecological and health risks, and assess current methods for their removal. Reviewed studies from 2010 to 2023 period have revealed the widespread occurrence of 19 various antifungals in natural waters and other matrices at alarmingly high concentrations. Due to the inefficiency of conventional water treatment in removing these compounds, advanced oxidation processes, membrane filtration, and adsorption techniques have been developed as promising decontamination methods.In conclusion, this review emphasizes the urgent need for a comprehensive understanding of the presence, fate, and removal of antifungal drugs in the environment. By addressing the current knowledge gaps and exploring future prospects, this study contributes to the development of strategies for mitigating the environmental impact of antifungal drugs and protecting ecosystems and human health.
MeSH term(s)	Humans ; Antifungal Agents ; Environmental Monitoring ; Water Pollutants, Chemical/analysis ; Ecosystem ; Water Purification
Chemical Substances	Antifungal Agents ; Water Pollutants, Chemical
Language	English
Publishing date	2023-12-03
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2023.133167
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Article ; Online: Comparative analysis of in vivo and in silico toxicity evaluation of the organoiodine compounds towards D.magna using multivariate chemometric approach: A study on the example of amiodarone phototransformation products.

Trawiński, Jakub / Skibiński, Robert

Chemosphere

2021 Volume 292, Page(s) 133420

Abstract: In the present study the photochemical fate of organoiodine compound - amiodarone was performed. The drug turned out to be highly susceptible to UV-Vis irradiation, especially in the presence of humic substances and organic matrix. Qualitative LC-MS ... ...

Abstract	In the present study the photochemical fate of organoiodine compound - amiodarone was performed. The drug turned out to be highly susceptible to UV-Vis irradiation, especially in the presence of humic substances and organic matrix. Qualitative LC-MS analysis revealed formation of twelve - mainly previously unreported - transformation products (TPs). Four major TPs were submitted to the toxicity analysis with the use of D. magna. All of the tested TPs presented higher toxic potential than the parent compound. The phenolic TPs were approximately 100 times more toxic than amiodarone. Toxic properties of the major TPs resulted in steadily increasing toxic potential of the photo-generated mixture over the time of irradiation. Moreover, the experimental toxicity data, concerning the TPs, were compared with results estimated by 6 in silico models with the use of a multivariate chemometric analysis. The results showed that the applied computational methods were able neither to correctly predict toxic properties of the studied compounds, nor the trends in change of their toxic parameters. Additional validation of in silico models ability to predict toxicity of iodinated organic compounds showed that the studied computational methods do not present sufficient prediction ability. Therefore their estimations concerning organoiodines should be verified using experimental tests.
Language	English
Publishing date	2021-12-24
Publishing country	England
Document type	Journal Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2021.133420
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Jg. 1995 - 2021: Lesesall (2.OG)
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Article ; Online: Efficient removal of anti-HIV drug - maraviroc from natural water by peroxymonosulfate and TiO

Trawiński, Jakub / Wroński, Michał / Skibiński, Robert

Journal of environmental management

2022 Volume 319, Page(s) 115735

Abstract: In this study photochemical transformation of the antiretroviral pharmaceutical maraviroc under the simulated UV-Vis radiation was presented. The drug was shown to be extremely photo-resistant, with a half-life over 250 h, which is particularly ... ...

Abstract	In this study photochemical transformation of the antiretroviral pharmaceutical maraviroc under the simulated UV-Vis radiation was presented. The drug was shown to be extremely photo-resistant, with a half-life over 250 h, which is particularly significant, considering its presence in the aquatic environments. Addition of the natural river water matrix substantially increased the degradation rate, albeit the process led to formation of numerous phototransformation products. Due to high photostability and presumable environmental persistence of maraviroc, a photocatalytic method of its elimination was proposed. Although titanium dioxide alone presented acceptable results, its combination with peroxymonosulfate enormously accelerated the degradation process, increasing it over 67 000 times in comparison with the direct photolysis. Substitution of ultrapure water with river water resulted in inhibition of the PMS-driven processes, however the decomposition efficiency was still very high. Noteworthy, majority of the identified photoproducts were still present after termination of irradiation in all the experiments, which may indicate necessity of ecotoxicological assessment of those compounds.
MeSH term(s)	Anti-HIV Agents ; Catalysis ; Kinetics ; Maraviroc ; Peroxides ; Photolysis ; Titanium/chemistry ; Water ; Water Pollutants, Chemical/chemistry
Chemical Substances	Anti-HIV Agents ; Peroxides ; Water Pollutants, Chemical ; Water (059QF0KO0R) ; titanium dioxide (15FIX9V2JP) ; peroxymonosulfate (22047-43-4) ; Titanium (D1JT611TNE) ; Maraviroc (MD6P741W8A)
Language	English
Publishing date	2022-07-18
Publishing country	England
Document type	Journal Article
ZDB-ID	184882-3
ISSN	1095-8630 ; 0301-4797
ISSN (online)	1095-8630
ISSN	0301-4797
DOI	10.1016/j.jenvman.2022.115735
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Article ; Online: Identification of the New Metabolite of Nebivolol Using Liquid Chromatography Coupled with High-Resolution Mass Spectrometry and Chemometrics.

Trawiński, Jakub / Wroński, Michał / Gawlik, Maciej / Skibiński, Robert

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 3

Abstract: In this study, the phase I hepatic metabolism pathway of a cardiovascular drug nebivolol was proposed on the basis of a human liver microsomes assay with the use of LC-HR-MS coupled with the chemometric method. Six biotransformation products were found ... ...

Abstract	In this study, the phase I hepatic metabolism pathway of a cardiovascular drug nebivolol was proposed on the basis of a human liver microsomes assay with the use of LC-HR-MS coupled with the chemometric method. Six biotransformation products were found with the assistance of chemometric analysis. Five of them were identified as the previously reported products of alicyclic hydroxylation and dihydroxylation, aromatic hydroxylation, as well as alicyclic oxidation of the parent compound. Moreover, one metabolite, not reported so far, was found to be a product of N-dealkylation of nebivolol-2-amino-1-(6-fluoro-3,4-dihydro-2
MeSH term(s)	Biotransformation/drug effects ; Chemometrics ; Chromatography, High Pressure Liquid ; Chromatography, Liquid ; Humans ; Liver/drug effects ; Liver/metabolism ; Microsomes, Liver/drug effects ; Microsomes, Liver/metabolism ; Nebivolol/analogs & derivatives ; Nebivolol/chemistry ; Nebivolol/metabolism ; Tandem Mass Spectrometry
Chemical Substances	Nebivolol (030Y90569U)
Language	English
Publishing date	2022-01-24
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules27030763
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Article: Efficient removal of anti-HIV drug - maraviroc from natural water by peroxymonosulfate and TiO2 photocatalytic oxidation: Kinetic studies and identification of transformation products

Trawiński, Jakub / Wroński, Michał / Skibiński, Robert

Journal of environmental management. 2022 Oct. 01, v. 319

2022

Abstract: In this study photochemical transformation of the antiretroviral pharmaceutical maraviroc under the simulated UV–Vis radiation was presented. The drug was shown to be extremely photo-resistant, with a half-life over 250 h, which is particularly ... ...

Abstract	In this study photochemical transformation of the antiretroviral pharmaceutical maraviroc under the simulated UV–Vis radiation was presented. The drug was shown to be extremely photo-resistant, with a half-life over 250 h, which is particularly significant, considering its presence in the aquatic environments. Addition of the natural river water matrix substantially increased the degradation rate, albeit the process led to formation of numerous phototransformation products. Due to high photostability and presumable environmental persistence of maraviroc, a photocatalytic method of its elimination was proposed. Although titanium dioxide alone presented acceptable results, its combination with peroxymonosulfate enormously accelerated the degradation process, increasing it over 67 000 times in comparison with the direct photolysis. Substitution of ultrapure water with river water resulted in inhibition of the PMS-driven processes, however the decomposition efficiency was still very high. Noteworthy, majority of the identified photoproducts were still present after termination of irradiation in all the experiments, which may indicate necessity of ecotoxicological assessment of those compounds.
Keywords	antiretroviral agents ; ecotoxicology ; environmental fate ; environmental management ; half life ; irradiation ; oxidation ; photocatalysis ; photolysis ; photostability ; river water ; titanium dioxide
Language	English
Dates of publication	2022-1001
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	184882-3
ISSN	1095-8630 ; 0301-4797
ISSN (online)	1095-8630
ISSN	0301-4797
DOI	10.1016/j.jenvman.2022.115735
Database	NAL-Catalogue (AGRICOLA)

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