Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme

Jagiełło, Karolina; Mostrag-Szlichtyng, Aleksandra; Gajewicz, Agnieszka; Kawai, Tōru; Imaizumi, Yoshitaka; Sakurai, Takeo; Yamamoto, Hiroshi; Tatarazako, Norihisa; Mizukawa, Kaoruko; Aoki, Yasunobu; Suzuki, Noriyuki; Watanabe, Haruna; Puzyn, Tomasz

doi:10.1016/j.envsoft.2015.06.013

Cited by 15 publications

(10 citation statements)

References 56 publications

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“…Pharmaceuticals are currently recognized as an important group of environmental contaminants that can affect the ecosystems, even at very low concentrations (ng L -1 to µg L -1 level) [1][2][3]. The contamination of water systems by pharmaceuticals is mainly due to the inefficiency of primary and secondary treatments of wastewater treatment plants (WWTPs) to remove these compounds.…”

Section: Introductionmentioning

confidence: 99%

Production of highly efficient activated carbons from industrial wastes for the removal of pharmaceuticals from water—A full factorial design

Jaria

Silva

Oliveira

et al. 2019

Journal of Hazardous Materials

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The wide occurrence of pharmaceuticals in aquatic environments urges the development of cost-effective solutions for their removal from water. In a circular economy context, primary paper mill sludge (PS) was used to produce activated carbon (AC) aiming the adsorptive removal of these contaminants. The use of low-cost precursors for the preparation of ACs capable of competing with commercial ACs continues to be a challenge. A full factorial design of four factors (pyrolysis temperature, residence time, precursor/activating agent ratio, and type of activating agent) at two levels was applied to the production of AC using PS as precursor. The responses analysed were the yield of production, percentage of adsorption for three pharmaceuticals (sulfamethoxazole, carbamazepine, and paroxetine), specific surface area (S), and total organic carbon (TOC). Statistical analysis was performed to evaluate influencing factors in the responses and to determine the most favourable production conditions. Four ACs presented very good responses, namely on the adsorption of the pharmaceuticals under study (average adsorption percentage around 78%, which is above that of commercial AC), and S between 1389 and 1627 m g. A desirability analysis pointed out 800 °C for 60 min and a precursor/KOH ratio of 1:1 (w/w) as the optimal production conditions.

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Section: Introductionmentioning

confidence: 99%

Production of highly efficient activated carbons from industrial wastes for the removal of pharmaceuticals from water—A full factorial design

Jaria

Silva

Oliveira

et al. 2019

Journal of Hazardous Materials

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“…The FTP can be assessed numerically using a non-parametric residence time approach in combination with sorption and degradation models (Hohne et al 2021 ). The factors affecting the FTP can be determined using computational modeling by using Quantitative Structure–Property Relationship techniques and multimedia mass-balance models (Jagiello et al 2015 ). To investigate the spatial and temporal behavior of PPCPs, many modeling software has been adopted, including MODFLOW and PHT3D, having ORTI3D as a user interface in the surface water (Barkow et al 2021 ).…”

Section: Discussionmentioning

confidence: 99%

Advancements in the dominion of fate and transport of pharmaceuticals and personal care products in the environment—a bibliometric study

Ashraf

Ahammad

Chakma

2023

Environ Sci Pollut Res

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The study on the fate and transport of Pharmaceuticals and Personal Care Products, PPCPs (FTP) in the environment, has received particular attention for over two decades. The PPCPs threaten ecology and human health even at low concentrations due to their synergistic effects and long-range transport. The research aims to provide an inclusive map of the scientific background of FTP research over the last 25 years, from 1996 to 2020, to identify the main characteristics, evolution, salient research themes, trends, and research hotspots in the field of interest. Bibliometric networks were synthesized and analyzed for 577 journal articles extracted from the Scopus database. Consequently, seven major themes of FTP research were identified as follows: (i) PPCPs category; (ii) hazardous effects; (iii) occurrence of PPCPs; (iv) PPCPs in organisms; (v) remediation; (vi) FTP-governing processes; and (vii) assessment in the environment. The themes gave an in-depth picture of the sources of PPCPs and their transport and fate processes in the environment, which originated from sewage treatment plants and transported further to sediment/soils/groundwater/oceans that act as the PPCPs’ major sink. The article provided a rigorous analysis of the research landscape in the FTP study conducted during the specified years. The prominent research themes, content analysis, and research hotspots identified in the study may serve as the basis of real-time guidance to lead future research areas and a prior review for policymakers and practitioners.

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“…The FTP can be assessed numerically using a non-parametric residence time approach in combination with sorption and degradation models (Anja, 2021). The factors affecting the FTP can be determined using computational modeling by using Quantitative Structure-Property Relationship techniques and multimedia mass-balance models (Jagiello et al, 2015). To investigate the spatial and temporal behavior of PPCPs, many modeling software has been adopted, including MODFLOW and PHT3D, having ORTI3D as a user interface in the surface water (Barkow et al, 2021).…”

Section: Research Growth Trendmentioning

confidence: 99%

“…The ecotoxicological risks due to the veterinary pharmaceuticals in soils are estimated to be less in terrestrial organisms, but induce negative effects in crops (Gros et al, 2019). The routine application of the modeling methodology in the environmental assessment of risk would enable the prediction of the physicochemical properties and long-range transport, thus the fate of PPCPs (Jagiello et al, 2015). The FTP of PPCPs from livestock to soil and then surface water can be administered using the Integrated modeling approach (IMA) where VANTOM, Veterinary Antibiotics transport model fate, and transport which is fed into PESERA, Pan-European Soil Erosion Risk Assessment model (Hogeboom et al, 2021).…”

Section: Research Growth Trendmentioning

confidence: 99%

Advancements in the dominion of fate and transport of Pharmaceuticals and Personal Care Products in the environment- A Bibliometric study

Ashraf

Ahammad

Chakma

2022

Preprint

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The study on Fate and Transport of Pharmaceuticals and Personal Care Products, PPCPs (FTP) in the environment has received special attention for more than two decades pertaining to a threat to ecology and human health even at low concentrations due to their synergistic effects and long-range transport. The research aims to provide an inclusive map of the scientific background of FTP research over the last 25 years, from 1996 to 2020 to identify the main characteristics, evolution, salient research themes, trends, and valuable directions for future studies. Bibliometric networks were synthesized and analyzed for a total of 577 journal articles extracted from the Scopus database. Consequently, seven major themes of FTP research were identified as follows: (i) PPCPs Category; (ii) Hazardous Effects; (iii) Occurrence of PPCPs; (iv) PPCPs in Organisms; (v) Remediation; (vi) Fate and Transport Governing Processes and (vii)Assessment in the Environment. The themes gave an in-depth picture of the sources of PPCPs and their transport and fate processes in the environment which originated majorly from STP and sediment/soils/groundwater/oceans acting as its major sink. The article provided a rigorous review of the research landscape in the FTP study conducted during the specified years and its prominent highlight pattern may serve basis of real-time guidance to lead future research areas and a tool for policymakers and practitioners to handle the ever-increasing concentration of Emerging Contaminants (ECs) in the environment.

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Towards modelling of the environmental fate of pharmaceuticals using the QSPR-MM scheme

Cited by 15 publications

References 56 publications

Production of highly efficient activated carbons from industrial wastes for the removal of pharmaceuticals from water—A full factorial design

Production of highly efficient activated carbons from industrial wastes for the removal of pharmaceuticals from water—A full factorial design

Advancements in the dominion of fate and transport of pharmaceuticals and personal care products in the environment—a bibliometric study

Advancements in the dominion of fate and transport of Pharmaceuticals and Personal Care Products in the environment- A Bibliometric study

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