Antiviral Pharmaceuticals as Emerging Environmental Contaminants: Occurrence, Ecotoxicological Risks, and Photocatalytic Remediation Pathways

Abstract

The widespread use of antiviral pharmaceuticals during and after the COVID-19 pandemic has raised growing concerns about their role as emerging environmental contaminants. These compounds, including favipiravir, remdesivir, molnupiravir, and oseltamivir carboxylate, are frequently detected in hospital effluents, municipal wastewater, and surface waters. Unlike many previous reviews that treat pharmaceuticals as a broad and undifferentiated class, this article focuses specifically on antiviral drugs as a distinct group of emerging contaminants and provides an integrated perspective that is still largely missing from the literature. As a review article, this work offers a critical and comprehensive synthesis that brings together environmental monitoring data, ecotoxicological and resistance-related risks, and advanced remediation strategies within a single framework. Particular emphasis is placed on recent advances in semiconductor-based photocatalytic degradation (TiO₂, ZnO, g-C₃N₄, and their hybrids) and on mechanistic insights supported by density functional theory (DFT) and machine-learning (ML) approaches, which are used to link molecular-level properties to degradation efficiency and pathway selectivity. By systematically combining occurrence patterns, risk assessment, and DFT/ML-informed photocatalysis—specifically for antiviral pharmaceuticals—this review is among the first to delineate design principles and knowledge gaps unique to this drug class. The article highlights critical research needs and outlines future directions toward reproducible, computationally guided, and scalable treatment technologies for antiviral pollutants.

Keywords

Antiviral pharmaceuticals / Aquatic environment / Photocatalytic degradation / Reactive oxygen species (ROS) / TiO₂ / g-C₃N₄ / ZnO / Ecotoxicity / Resistance development / DFT / Machine learning

CRediT authorship contribution statement

Author Contributions Conceptualization, K.A.A.-S. and L.A.-S.; literature survey and data curation, K.A.A.-S. and L.A.-S.; writing—original draft preparation, K.A.A.-S.; writing—review and editing, K.A.A.-S. and L.A.-S.; visualization, K.A.A.-S.; supervision, K.A.A.-S. All authors have read and agreed to the published version of the manuscript.

Availability of data and materials

Data Availability Statement Not applicable. No new data were generated or analyzed in this study.

Funding

This research received no external funding.

Declaration of competing interest

The authors declare no conflict of interest.

Acknowledgements

Acknowledgment The authors acknowledge Al al-Bayt University, Mafraq—Jordan, for research support.

References

[1] Aus der Beek T, Weber F-A, Bergmann A, Hickmann S, Ebert I, Hein A, et al. Pharmaceuticals in the environment—Global occurrences and perspectives. Environ. Toxicol. Chem. 2016, 35, 823-835. doi:10.1002/etc.3339.

[2] Domínguez-García P, Fernández-Ruano L, Báguena J, Cuadros J, Gómez-Canela C. Assessing the pharmaceutical residues as hotspots of the main rivers of Catalonia, Spain. Environ. Sci. Pollut. Res. 2024, 31, 44080-44095. doi:10.1007/s11356-024-33967-7.

[3] Aus der Beek T, Weber F-A, Bergmann A, Hickmann S, Ebert I, Hein A, et al. Pharmaceuticals in the Environment: Occurrence, Effects and Options for Action ; German Federal Environment Agency (UBA): Dessau-Roßlau, Germany, 2016; Texte 23/2016. Available online: https://www.umweltbundesamt.de/publikationen/pharmaceuticals-in-the-environment-occurrence-effects (accessed on 9 October 2025).

[4] Singer AC, Shaw H, Rhodes V, Hart A. Review of Antimicrobial Resistance in the Environment and Its Relevance to Environmental Regulators. Front. Microbiol. 2016, 7, 1728. doi:10.3389/fmicb.2016.01728.

[5] Sharma VK, Johnson N, Cizmas L, McDonald TJ, Kim H. A review of the influence of treatment strategies on antibiotic resistant bacteria and antibiotic resistance genes. Chemosphere 2016, 150, 702-714. doi:10.1016/j.chemosphere.2015.12.084.

[6] Efrain Merma Chacca D, Maldonado I, Vilca FZ. Environmental and ecotoxicological effects of drugs used for the treatment of COVID-19. Front. Environ. Sci. 2022, 10, 940975. doi:10.3389/fenvs.2022.940975.

[7] Bartels I, Jaeger M, Schmidt TC. Determination of anti-SARS-CoV-2 virustatic pharmaceuticals in the aquatic environment using high-performance liquid chromatography-high-resolution mass spectrometry. Anal. Bioanal. Chem. 2023, 415, 5365-5377. doi:10.1007/s00216-023-04811-7.

[8] Danner MC, Robertson A, Behrends V, Reiss J. Antibiotic pollution in surface fresh waters: Occurrence and effects. Sci. Total Environ. 2019, 664, 793-804. doi:10.1016/j.scitotenv.2019.01.406.

[9] Zhang Y, Yuan J, Ding Y, Liu B, Zhao L, Zhang S. Research progress on g-C₃N₄-based photocatalysts for organic pollutants degradation in wastewater: From exciton and carrier perspectives. Ceram. Int. 2021, 47, 31005-31030. doi:10.1016/j.ceramint.2021.08.063.

[10] Zhang Z, He D, Zhao S, Qu J. Recent developments in semiconductor-based photocatalytic degradation of antiviral drug pollutants. Toxics 2023, 11, 692. doi:10.3390/toxics11080692.

[11] Leyva-Díaz JC, Batlles-delaFuente A, Molina-Moreno V, Sánchez Molina J, Belmonte-Ureña LJ. Removal of pharmaceuticals from wastewater: Analysis of the past and present global research activities. Water 2021, 13, 2353. doi:10.3390/w13172353.

[12] Dinata R, Baindara P, Mandal SM. Evolution of Antiviral Drug Resistance in SARS-CoV-2. Viruses 2025, 17, 722. doi:10.3390/v17050722.

[13] Nannou C, Ofrydopoulou A, Evgenidou E, Heath D, Heath E, Lambropoulou D. Antiviral drugs in aquatic environment and wastewater treatment plants: A review on occurrence, fate, removal and ecotoxicity. Sci. Total Environ. 2020, 699, 134322. doi:10.1016/j.scitotenv.2019.134322.

[14] Söderström H, Järhult JD, Olsen B, Lindberg RH, Tanaka H, Fick J. Detection of the Antiviral Drug Oseltamivir in Aquatic Environments. PLoS ONE 2009, 4, e6064. doi:10.1371/journal.pone.0006064.

[15] Wang R, Luo J, Li C, Chen J, Zhu N. Antiviral drugs in wastewater are on the rise as emerging contaminants: A comprehensive review of spatiotemporal characteristics, removal technologies and environmental risks. J. Hazard. Mater. 2023, 457, 131694. doi:10.1016/j.jhazmat.2023.131694.

[16] Abafe OA, Späth J, Fick J, Jansson S, Buckley C, Stark A, et al. LC-MS/MS determination of antiretroviral drugs in influents and effluents from wastewater treatment plants in KwaZulu-Natal, South Africa. Chemosphere 2018, 200, 660-670. doi:10.1016/j.chemosphere.2018.02.105.

[17] Paíga P, Santos LHMLM, Ramos S, Jorge S, Silva JG, Delerue-Matos C. Presence of pharmaceuticals in the Lis river (Portugal): Sources, fate and seasonal variation. Sci. Total Environ. 2016, 573, 164-177. doi:10.1016/j.scitotenv.2016.08.089.

[18] Verlicchi P, Al Aukidy M, Zambello E. Occurrence of pharmaceutical compounds in urban wastewater: Removal, mass load and environmental risk after a secondary treatment—A review. Sci. Total Environ. 2012, 429, 123-155. doi:10.1016/j.scitotenv.2012.04.028.

[19] Ahmed MB, Zhou JL, Ngo HH, Guo W. Adsorptive removal of antibiotics from water and wastewater: Progress and challenges. Sci. Total Environ. 2015, 532, 112-126. doi:10.1016/j.scitotenv.2015.05.130.

[20] Luo Y, Guo W, Ngo HH, Nghiem LD, Hai FI, Zhang J, et al. A review on the occurrence of micropollutants in the aquatic environment and their fate and removal during wastewater treatment. Sci. Total Environ. 2014, 473-474, 619-641. doi:10.1016/j.scitotenv.2013.12.065.

[21] Bartels I, Nahar N, Smollich E, Zimmermann S, Schmidt TC, Jaeger M, et al. Ecotoxicological data of selected antiviral drugs acting against SARS-CoV-2: Aliivibrio fischeri bioluminescence inhibition, Daphnia magna immobilization, and comparison with in silico predictions. Environ. Sci. Eur. 2025, 37, 154. doi:10.1186/s12302-025-01154-1.

[22] Monjezi Z, Tarlani A, Esfahani H, Asghar A, Salemi A, Zadmard R, et al. Simultaneous photocatalytic degradation of remdesivir, favipiravir, and diclofenac from aqueous solutions using a quaternary plasmonic Ag/Ag-SG-TiO₂-rGO photocatalyst: Synthesis, characterization, optimization, and toxicity assessment. J. Water Process Eng. 2024, 67, 106267. doi:10.1016/j.jwpe.2024.106267.

[23] Wallace VJ, Sakowski EG, Preheim SP, Prasse C. Bacteria exposed to antiviral drugs develop antibiotic cross-resistance and unique resistance profiles. Commun. Biol. 2023, 6, 837. doi:10.1038/s42003-023-05177-3.

[24] Li X, Wang S, Chen P, Xu B, Zhang X, Xu Y, et al. ZIF-derived non-bonding Co/Zn coordinated hollow carbon nitride for enhanced removal of antibiotic contaminants by peroxymonosulfate activation: Performance and mechanism. Appl. Catal. B Environ. 2023, 325, 122401. doi:10.1016/j.apcatb.2023.122401.

[25] Czech B, Krzyszczak A, Boguszewska-Czubara A, Opielak G, Jośko I, Hojamberdiev M. Revealing the toxicity of lopinavir- and ritonavir-containing water and wastewater treated by photo-induced processes to Danio rerio and Aliivibrio fischeri. Sci. Total Environ. 2022, 824, 153967. doi:10.1016/j.scitotenv.2022.153967.

[26] Kumar M, Kuroda K, Dhangar K, Mazumder P, Sonne C, Rinklebe J, et al. Potential emergence of antiviral-resistant pandemic viruses via environmental drug exposure of animal reservoirs. Environ. Sci. Technol. 2020, 54, 8503-8505. doi:10.1021/acs.est.0c03105.

[27] Löffler P, Escher BI, Baduel C, Virta MP, Lai FY. Antimicrobial Transformation Products in the Aquatic Environment: Global Occurrence, Ecotoxicological Risks, and Potential of Antibiotic Resistance. Environ. Sci. Technol. 2023, 57, 9474-9494. doi:10.1021/acs.est.2c09854.

[28] Gogoi A, Mazumder P, Tyagi VK, Tushara Chaminda GG, An AK, Kumar M. Occurrence and fate of emerging contaminants in water environment: A review. Groundw. Sustain. Dev. 2018, 6, 169-180. doi:10.1016/j.gsd.2017.12.009.

[29] Wols BA, Hofman-Caris CHM. Review of photochemical reaction constants of organic micropollutants required for UV advanced oxidation processes in water. Water Res. 2012, 46, 2815-2827. doi:10.1016/j.watres.2012.03.036.

[30] Brienza M, Katsoyiannis IA. Sulfate radical technologies as tertiary treatment for the removal of emerging contaminants from wastewater. Sustainability 2017, 9, 1604. doi:10.3390/su9091604.

[31] Fedorova G, Grabic R, Nyhlen J, Järhult JD, Söderström H. Fate of three anti-influenza drugs during ozonation of wastewater effluents—Degradation and formation of transformation products. Chemosphere 2016, 150, 723-730. doi:10.1016/j.chemosphere.2015.12.051.

[32] Kostich MS, Batt AL, Lazorchak JM. Concentrations of prioritized pharmaceuticals in effluents from 50 large wastewater treatment plants in the US and implications for risk estimation. Environ. Pollut. 2014, 184, 354-359. doi:10.1016/j.envpol.2013.09.013.

[33] Rivera-Utrilla J, Sánchez-Polo M, Ferro-García MA, Prados-Joya G, Ocampo-Pérez R. Pharmaceuticals as emerging contaminants and their removal from water: A review. Chemosphere 2013, 93, 1268-1287. doi:10.1016/j.chemosphere.2013.07.059.

[34] Michael-Kordatou I, Michael C, Duan X, He X, Dionysiou DD, Fatta-Kassinos D. Dissolved effluent organic matter: Characteristics and potential implications in wastewater treatment and reuse applications. Water Res. 2015, 77, 213-248. doi:10.1016/j.watres.2015.03.011.

[35] Chong MN, Jin B, Chow CWK, Saint C. Recent developments in photocatalytic water treatment technology: A review. Water Res. 2010, 44, 2997-3027. doi:10.1016/j.watres.2010.02.039.

[36] Peláez M, Nolan NT, Pillai SC, Seery MK, Falaras P, Kontos AG, et al. A review on the visible light active titanium dioxide photocatalysts for environmental applications. Appl. Catal. B Environ. 2012, 125, 331-349. doi:10.1016/j.apcatb.2012.05.036.

[37] Singer AC, Nunn MA, Griffiths J, Dunstan H, Brown J. Potential risks associated with the proposed widespread use of Tamiflu: A review of oseltamivir excretion, environmental fate, and ecotoxicological effects. Environ. Health Perspect. 2007, 115, 102-106. doi:10.1289/ehp.9574.

[38] Zhang JH, Hou YJ, Wang SJ, Zhu X, Zhu CY, Wang Z, et al. A facile method for scalable synthesis of ultrathin g-C₃N₄ nanosheets for efficient hydrogen production. J. Mater. Chem. A 2018, 6, 18252-18257. doi:10.1039/C8TA06726K.

[39] Ong W-J, Tan L-L, Ng YH, Yong S-T, Chai S-P. Graphitic Carbon Nitride (g-C₃N₄)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability? Chem. Rev. 2016, 116, 7159-7329. doi:10.1021/acs.chemrev.6b00075.

[40] Sui Q, Huang J, Deng S, Yu G, Fan Q. Occurrence and removal of pharmaceuticals, caffeine and DEET in wastewater treatment plants of Beijing, China. Water Res. 2010, 44, 417-426. doi:10.1016/j.watres.2009.07.010.

[41] Kuroda K, Li C, Dhangar K, Kumar M. Predicted occurrence, ecotoxicological risk and environmentally acquired resistance of antiviral drugs associated with COVID-19 in environmental waters. Sci. Total Environ. 2021, 776, 145740. doi:10.1016/j.scitotenv.2021.145740.

[42] Biswas S, Pal A. A Brief Review on the Latest Developments on Pharmaceutical Compound Degradation Using g-C₃N₄-Based Composite Catalysts.. Catalysts 2023, 13, 925. doi:10.3390/catal13060925.

[43] Eshghi F, Mehrabadi Z, Farsadrooh M, Hayati P, Javadian H, Karimi M, et al. Photocatalytic degradation of remdesivir nucleotide pro-drug using [Cu(1-methylimidazole)₄(SCN)₂] nanocomplex synthesized by sonochemical process: Theoretical, hirshfeld surface analysis, degradation kinetic, and thermodynamic studies. Environ. Res. 2023, 222, 115321. doi:10.1016/j.envres.2023.115321.

[44] Mohammadi S, Moussavi G, Kiyanmehr K, Shekoohiyan S, Heidari M, Naddafi K, et al. Degradation of the antiviral remdesivir by a novel, continuous-flow, helical-baffle incorporating VUV/UVC photoreactor: Performance assessment and enhancement by inorganic peroxides. Sep. Purif. Technol. 2022, 298, 121665. doi:10.1016/j.seppur.2022.121665.

[45] Eryildiz-Yesir B, Polat E, Altınbaş M, Gul BY, Koyuncu I. Long-term study on the fate and environmental risks of favipiravir in wastewater treatment plants and comparison with COVID-19 cases. Sci. Total Environ. 2024, 949, 175014. doi:10.1016/j.scitotenv.2024.175014.

[46] Eryildiz-Yesir B, Yavuzturk Gul B, Koyuncu I. A sustainable approach for the removal and analytical determination methods of antiviral drugs from water/wastewater: A review. J. Water Process Eng. 2022, 49, 103036. doi:10.1016/j.jwpe.2022.103036.

[47] Ternes TA, Joss A, Siegrist H. Peer reviewed: Scrutinizing pharmacuticals and personal care products in wastewater treatment. Environ. Sci. Technol. 2004, 38, 392A-399A. doi:10.1021/es040639t.

[48] Kovačević M, Simić M, Živković S, Milović M, Tolić Stojadinović L, Relić D, et al. Uncovering metal-decorated TiO₂ photocatalysts for ciprofloxacin degradation—A combined experimental and DFT study. Int. J. Mol. Sci. 2024, 25, 11844. doi:10.3390/ijms252111844.

[49] Butler KT, Davies DW, Cartwright H, Isayev O, Walsh A. Machine learning for molecular and materials science. Nature 2018, 559, 547-555. doi:10.1038/s41586-018-0337-2.

[50] Almeida A, De Mello-Sampayo C, Lopes A, Carvalho da Silva R, Viana P, Meisel L. Predicted environmental risk assessment of antimicrobials with increased consumption in Portugal during the COVID-19 pandemic; The groundwork for the forthcoming water quality survey. Antibiotics 2023, 12, 652. doi:10.3390/antibiotics12040652.

[51] Gwenzi W, Selvasembian R, Offiong NAO, Mahmoud AED, Sanganyado E, Mal J. COVID-19 drugs in aquatic systems: A review. Environ. Chem. Lett. 2022, 20, 1275-1294. doi:10.1007/s10311-021-01356-y.

[52] Azuma T, Ishiuchi H, Inoyama T, Teranishi Y, Yamaoka M, Sato T, et al. Detection of peramivir and laninamivir, new anti-influenza drugs, in sewage effluent and river waters in Japan. PLoS ONE 2015, 10, e0131412. doi:10.1371/journal.pone.0131412.

[53] Escher BI, Bramaz N, Lienert J, Neuwoehner J, Straub JO. Mixture toxicity of the antiviral drug Tamiflu® (oseltamivir ethylester) and its active metabolite oseltamivir acid. Aquat. Toxicol. 2010, 96, 194-202. doi:10.1016/j.aquatox.2009.10.020.

[54] Mahaye N, Musee N. Effects of two antiretroviral drugs on the crustacean Daphnia magna in river water. Toxics 2022, 10, 423. doi:10.3390/toxics10080423.

[55] Funke J, Prasse C, Ternes TA. Identification of transformation products of antiviral drugs formed during biological wastewater treatment and their occurrence in the urban water cycle. Water Res. 2016, 98, 75-83. doi:10.1016/j.watres.2016.03.045.

[56] Li J, Zhang Y, Song X, Li R, Yang W, Tian M, et al. The mechanism and effects of remdesivir-induced developmental toxicity in zebrafish: Blood flow dysfunction and behavioral alterations. J. Appl. Toxicol. 2022, 42, 1688-1700. doi:10.1002/jat.4336.

[57] Almeida LC, Mattos AC, Dinamarco CPG, Figueiredo NG, Bila DM. Chronic toxicity and environmental risk assessment of antivirals in Ceriodaphnia dubia and Raphidocelis subcapitata. Water Sci. Technol. 2021, 84, 1623-1634. doi:10.2166/wst.2021.347.

[58] Khan K, Kar S, Roy K. Are we ready to combat the ecotoxicity of COVID-19 pharmaceuticals? An in silico aquatic risk assessment. Aquat. Toxicol. 2023, 256, 106416. doi:10.1016/j.aquatox.2023.106416.

[59] Xie Z, Lu G, Yan Z, Liu J, Wang P, Wang Y. Bioaccumulation and trophic transfer of pharmaceuticals in food webs from a large freshwater lake. Environ. Pollut. 2017, 222, 356-366. doi:10.1016/j.envpol.2016.12.026.

[60] NireasJelic A, Gros M, Ginebreda A, Cespedes-Sánchez R, Ventura F, Petrovic M, et al. Occurrence, partition and removal of pharmaceuticals in sewage water and sludge during wastewater treatment. Water Res. 2011, 45, 1165-1176. doi:10.1016/j.watres.2010.11.010.

[61] Wang S, Zou M, Zhu Z, Wang Z, Li K, Ruan J, et al. Oseltamivir phosphate (Tamiflu) alters neurobehavior of zebrafish larvae by inducing mitochondrial dysfunction. Sci. Total Environ. 2024, 955, 177077. doi:10.1016/j.scitotenv.2024.177077.

[62] Ottesen A, Kocurek B, Ramachandran P, Reed E, Commichaux S, Engelbach G, et al. Advancing antimicrobial resistance monitoring in surface waters with metagenomic and quasimetagenomic methods. PLoS Water 2022, 1, e0000067. doi:10.1371/journal.pwat.0000067.

[63] Järhult JD, Muradrasoli S, Wahlgren J, Söderström H, Orozovic G, Gunnarsson G, et al. Environmental levels of the antiviral oseltamivir induce development of resistance mutation H274Y in influenza A/H1N1 virus in mallards. PLoS ONE 2011, 6, e24742. doi:10.1371/journal.pone.0024742.

[64] Nugnes R, Orlo E, Russo C, Lavorgna M, Isidori M. Comprehensive eco-geno-toxicity and environmental risk of common antiviral drugs in aquatic environments post-pandemic. J. Hazard. Mater. 2024, 480, 135947. doi:10.1016/j.jhazmat.2024.135947.

[65] Radjenović J, Petrović M, Barceló D. Fate and distribution of pharmaceuticals in wastewater and sewage sludge of the conventional activated sludge (CAS) and advanced membrane bioreactor (MBR) treatment. Water Res. 2009, 43, 831-841. doi:10.1016/j.watres.2008.11.043.

[66] Huber MM, GÖbel A, Joss A, Hermann N, LÖffler D, McArdell CS, et al. Oxidation of pharmaceuticals during ozonation of municipal wastewater effluents: A pilot study. Environ. Sci. Technol. 2005, 39, 4290-4299. doi:10.1021/es048396s.

[67] An T, An J, Gao Y, Li G, Fang H, Song W. Photocatalytic degradation and mineralization mechanism and toxicity assessment of antivirus drug acyclovir: Experimental and theoretical studies. Appl. Catal. B Environ. 2015, 164, 279-287. doi:10.1016/j.apcatb.2014.09.009.

[68] Ncube P, Zvinowanda C, Ntuli F. Photocatalytic degradation of emtricitabine, lamivudine, and tenofovir in water using the UV-TiO₂/H₂O₂ hybrid system. Int. J. Environ. Res. 2025, 19, 91. doi:10.1007/s41742-025-00751-5.

[69] Gonçalves C, Pérez S, Osorio V, Petrovic M, Alpendurada MF, Barceló D. Photofate of oseltamivir (Tamiflu) and oseltamivir carboxylate under natural and simulated solar irradiation: Kinetics, identification of the transformation products, and environmental occurrence. Environ. Sci. Technol. 2011, 45, 4307-4314. doi:10.1021/es1032629.

[70] Lin H, Yang Y, Shang Z, Li Q, Niu X, Ma Y, et al. Study on the enhanced remediation of petroleum-contaminated soil by biochar/g-C₃N₄ composites. Int. J. Environ. Res. Public Health 2022, 19, 8290. doi:10.3390/ijerph19148290.

[71] Evgenidou E, Vasilopoulou K, Ioannidou E, Koronaiou LA, Nannou C, Trikkaliotis DG, et al. Photocatalytic degradation of the antiviral drug abacavir using titania-graphene oxide nanocomposites in landfill leachate. J. Photochem. Photobiol. A Chem. 2023, 439, 114628. doi:10.1016/j.jphotochem.2023.114628.

[72] Hoffmann MR, Martin ST, Choi W, Bahnemann DW. Environmental applications of semiconductor photocatalysis. Chem. Rev. 1995, 95, 69-96. doi:10.1021/cr00033a004.

[73] Bany-Aiesh H, Banat R, Al-Sou’od K. Kinetics and adsorption isotherm of ibuprofen onto grafted β-CD/chitosan polymer. Am. J. Appl. Sci. 2015, 12, 917-930. doi:10.3844/ajassp.2015.917.930.

[74] Jablonka KM, Ongari D, Moosavi SM, Smit B. Big-data science in porous materials: Materials genomics and machine learning. Chem. Rev. 2020, 120, 8066-8129. doi:10.1021/acs.chemrev.0c00004.

[75] Tran K, Ulissi ZW. Active learning across intermetallics to guide discovery of electrocatalysts for CO₂ reduction and H₂ evolution. Nat. Catal. 2018, 1, 696-703. doi:10.1038/s41929-018-0142-1.

[76] Griffiths R-R, Hernández-Lobato JM. Constrained Bayesian optimization for automatic chemical design using variational autoencoders. Chem. Sci. 2020, 11, 577-586. doi:10.1039/C9SC04026A.

[77] Xie T, Grossman JC. Crystal graph convolutional neural networks for accurate and interpretable prediction of material properties. Phys. Rev. Lett. 2018, 120, 145301. doi:10.1103/PhysRevLett.120.145301.

[78] Yao L, Chen Z, Dou W, Yao Z, Duan X, Chen Z, et al. Occurrence, removal and mass loads of antiviral drugs in seven wastewater treatment plants with various treatment processes. Water Res. 2021, 207, 117803. doi:10.1016/j.watres.2021.117803.

[79] Michael-Kordatou I, Iacovou M, Frontistis Z, Hapeshi E, Dionysiou DD, Fatta-Kassinos D. Erythromycin oxidation and ERY-resistant Escherichia coli inactivation in urban wastewater by sulfate radical-based oxidation process under UV-C irradiation. Water Res. 2015, 85, 346-358. doi:10.1016/j.watres.2015.08.050.

[80] Zakria HS, Othman MHD, Kamaludin R, Sheikh Abdul Kadir SH, Kurniawan TA, Jilani A. Immobilization techniques of a photocatalyst into and onto a polymer membrane for photocatalytic activity. RSC Adv. 2021, 11, 6985-7014. doi:10.1039/D0RA10964A.

[81] Zhang Y, Geißen S-U, Gal C. Carbamazepine and diclofenac: Removal in wastewater treatment plants and occurrence in water bodies. Chemosphere 2008, 73, 1151-1161. doi:10.1016/j.chemosphere.2008.07.086.

[82] Parr RG, Yang W. Density-Functional Theory of Atoms and Molecules ; Oxford University Press: New York, NY, USA, 1989.

[83] Politzer P, Murray JS. The fundamental nature and role of the electrostatic potential in atoms and molecules. Theor. Chem. Acc. 2002, 108, 134-142. doi:10.1007/s00214-002-0363-9.

[84] Lu T, Chen F. Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 2012, 33, 580-592. doi:10.1002/jcc.22885.

[85] Geerlings P, De Proft F, Langenaeker W. Conceptual DFT: The chemical relevance of hardness, electronegativity, and electrophilicity. Chem. Rev. 2003, 103, 1793-1874. doi:10.1021/cr990029p.

[86] Yang W, Mortier WJ. The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. J. Am. Chem. Soc. 1986, 108, 5708-5711. doi:10.1021/ja00279a008.

[87] Domingo LR, Ríos-Gutiérrez M, Pérez P. Applications of the conceptual density functional theory indices to organic chemistry reactivity. Molecules 2016, 21, 748. doi:10.3390/molecules21060748.

[88] Yang C, Tan Q, Li Q, Zhou J, Fan J, Li B, et al. 2D/2D Ti₃C₂ MXene/g-C₃N₄ nanosheets heterojunction for high-efficient CO₂ reduction photocatalyst: Dual effects of urea. Appl. Catal. B Environ. 2020, 268, 118738. doi:10.1016/j.apcatb.2020.118738.

[89] Qin Q, Qin H, Li K, Tan R, Liu X, Li L. The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO₂ surface: A DFT study. RSC Adv. 2020, 10, 2104-2112. doi:10.1039/C9RA06665A.

[90] Boxall ABA, Rudd MA, Brooks BW, Caldwell DJ, Choi K, Hickmann S, et al. Pharmaceuticals and personal care products in the environment: What are the big questions? Environ. Health Perspect. 2012, 120, 1221-1229. doi:10.1289/ehp.1104477.

[91] Peng X, Wang C, Zhang K, Wang Z, Huang Q, Yu Y, et al. Profile and behavior of antiviral drugs in aquatic environments of the Pearl River Delta, China. Sci. Total Environ. 2014, 466 - 467, 755-761. doi:10.1016/j.scitotenv.2013.07.062.

[92] Lin C-H, Chen W-H. Graphene family nanomaterials (GFN)-TiO₂ for the photocatalytic removal of water and air pollutants: Synthesis, characterization, and applications. Nanomaterials 2021, 11, 3195. doi:10.3390/nano11123195.

[93] Schneider J, Matsuoka M, Takeuchi M, Zhang J, Horiuchi Y, Anpo M, et al. Understanding TiO₂ photocatalysis: Mechanisms and materials. Chem. Rev. 2014, 114, 9919-9986. doi:10.1021/cr5001892.

[94] Prasse C, Schlüsener MP, Schulz R, Ternes TA. Antiviral drugs in wastewater and surface waters: A new pharmaceutical class of environmental relevance? Environ. Sci. Technol. 2010, 44, 1728-1735. doi:10.1021/es903216p.

[95] Saccà ML, Accinelli C, Fick J, Lindberg R, Olsen B. Environmental fate of the antiviral drug Tamiflu in two aquatic ecosystems. Chemosphere 2009, 75, 28-33. doi:10.1016/j.chemosphere.2008.11.060.

[96] Accinelli C, Saccà ML, Fick J, Mencarelli M, Lindberg R, Olsen B. Dissipation and removal of oseltamivir (Tamiflu) in different aquatic environments. Chemosphere 2010, 79, 891-897. doi:10.1016/j.chemosphere.2010.02.022.

[97] Ghosh GC, Nakada N, Yamashita N, Tanaka H. Occurrence and fate of oseltamivir carboxylate (Tamiflu) and amantadine in sewage treatment plants. Chemosphere 2010, 81, 13-17. doi:10.1016/j.chemosphere.2010.07.023.

[98] Hoque MA, Barrios Cossio J, Guzman MI. Photocatalysis of Adsorbed Catechol on Degussa P 25 TiO₂ at the Air-Solid Interface. J. Phys. Chem. C 2024, 128, 17470-17482. doi:10.1021/acs.jpcc.4c05777.

[99] DeVilbiss SE, Steele MK, Krometis LAH, Badgley BD. Freshwater salinization increases survival of Escherichia coli and risk of bacterial impairment. Water Res. 2021, 191, 116812. doi:10.1016/j.watres.2021.116812.

[100] Leknes H, Sturtzel IE, Dye C. Environmental release of oseltamivir from a Norwegian sewage treatment plant during the 2009 influenza A (H1N1) pandemic. Sci. Total Environ. 2012, 414, 632-638. doi:10.1016/j.scitotenv.2011.11.004.

[101] Lee Y, von Gunten U. Oxidative transformation of micropollutants during municipal wastewater treatment: Comparison of kinetic aspects of selective (chlorine, chlorine dioxide, ferrate VI, and ozone) and non-selective oxidants (hydroxyl radical). Water Res. 2010, 44, 555-566. doi:10.1016/j.watres.2009.11.045.

[102] Acuña V, Ginebreda A, Mor JR, Petrovic M, Sabater S, Sumpter J, Barceló D. Balancing the health benefits and environmental risks of pharmaceuticals: Diclofenac as an example. Environ. Int. 2015, 85, 327-333. doi:10.1016/j.envint.2015.09.023.

[103] Azuma T, Nakada N, Yamashita N, Tanaka H. Synchronous dynamics of observed and predicted values of anti-influenza drugs in environmental waters during a seasonal influenza outbreak. Environ. Sci. Technol. 2012, 46, 12873-12881. doi:10.1021/es303203c.

[104] Azuma T, Nakada N, Yamashita N, Tanaka H. Mass balance of anti-influenza drugs discharged into the Yodo River system, Japan, under an influenza outbreak. Chemosphere 2013, 93, 1672-1677. doi:10.1016/j.chemosphere.2013.05.025.

[105] Bellona C, Drewes JE. The role of membrane surface charge and solute physicochemical properties in the rejection of organic acids by NF membranes. J. Membr. Sci. 2005, 249, 227-234. doi:10.1016/j.memsci.2004.09.041

[106] Azuma T, Usui M, Hasei T, Hayashi T. Fate of new three anti-influenza drugs and one prodrug in the water environment. Chemosphere 2017, 169, 550-557. doi:10.1016/j.chemosphere.2016.11.102.

[107] Azuma T, Ishida M, Hisamatsu K, Yunoki A, Otomo K, Kunitou M, et al. Occurrence and environmental fate of anti-influenza drugs in a subcatchment of the Yodo River Basin, Japan. Sci. Total Environ. 2024, 953, 176086. doi:10.1016/j.scitotenv.2024.176086.

[108] Michael I, Rizzo L, McArdell CS, Manaia CM, Merlin C, Schwartz T, et al. Urban wastewater treatment plants as hotspots for the release of antibiotics in the environment: A review. Water Res. 2013, 47, 957-995. doi:10.1016/j.watres.2012.11.027

[109] Rizzo L, Malato S, Antakyali D, Beretsou VG, Đolić MB, Gernjak W, et al. Consolidated vs new advanced treatment methods for the removal of contaminants of emerging concern from urban wastewater. Sci. Total Environ. 2019, 655, 986-1008. doi:10.1016/j.scitotenv.2018.11.265.

[110] Eryildiz-Yesir B, Ozgun H, Ersahin ME, Rajabi HR, Vatanpour V, Koyuncu I. Degradation of antiviral drug favipiravir using UV, UV/H₂O₂, and photocatalysis with Co-doped ZnS quantum dots: Operational parameters, kinetic studies, and toxicity assessment. Langmuir 2025, 41, 6528-6543. doi:10.1021/acs.langmuir.4c03639.

[111] Järhult JD. Oseltamivir (Tamiflu®) in the environment, resistance development in influenza A viruses of dabbling ducks and the risk of transmission of an oseltamivir-resistant virus to humans—A review. Infect. Ecol. Epidemiol. 2012, 2, 18385. doi:10.3402/iee.v2i0.18385.

[112] Cleuvers M. Aquatic ecotoxicity of pharmaceuticals including the assessment of combination effects. Toxicol. Lett. 2003, 142, 185-194. doi:10.1016/S0378-4274(03)00068-7

[113] Tong Y, Shi G, Hu G, Hu X, Han L, Xie X, et al. Photo-catalyzed TiO₂ inactivates pathogenic viruses by attacking viral genome. Chem. Eng. J. 2021, 414, 128788. doi:10.1016/j.cej.2021.128788.

[114] Fujishima A, Zhang X, Tryk DA. TiO₂ photocatalysis and related surface phenomena. Surf. Sci. Rep. 2008, 63, 515-582. doi:10.1016/j.surfrep.2008.10.001.

[115] Chen X, Mao SS. Titanium dioxide nanomaterials: Synthesis, properties, modifications, and applications. Chem. Rev. 2007, 107, 2891-2959. doi:10.1021/cr0500535.

[116] Kumar A, Choudhary P, Kumar A, Camargo PHC, Krishnan V. Recent advances in plasmonic photocatalysis based on TiO₂ and noble metal nanoparticles for energy conversion, environmental remediation, and organic synthesis. Small 2022, 18, 2101638. doi:10.1002/smll.202101638.

[117] Nghiem LD, Schäfer AI, Elimelech M. Pharmaceutical retention mechanisms by nanofiltration membranes: Measurement, modelling, and mechanisms. Environ. Sci. Technol. 2005, 39, 7698-7705. doi:10.1021/es0507665.

[118] Matamoros V, Salvadó V. Evaluation of the seasonal performance of a water reclamation pond-constructed wetland system for removing emerging contaminants. Chemosphere 2012, 86, 111-117. doi:10.1016/j.chemosphere.2011.09.020.

[119] Paiu M, Lutic D, Favier L, Gavrilescu M. Heterogeneous Photocatalysis for Advanced Water Treatment: Materials, Mechanisms, Reactor Configurations, and Emerging Applications. Appl. Sci. 2025, 15, 5681. doi:10.3390/app15105681.

[120] Asheghmoalla M, Mehrvar M. Integrated and Hybrid Processes for the Treatment of Actual Wastewaters Containing Micropollutants: A Review on Recent Advances. Processes 2024, 12, 339. doi:10.3390/pr12020339.

[121] Awasthi P, Agrahari GK, Patel A, Singh A. Hybrid membrane technology with renewably derived biological and photocatalytic systems for wastewater treatment. Biodegradation 2025, 36, 77. doi:10.1007/s10532-025-10173-x.

[122] Kidd KA, Backhaus T, Brodin T, Inostroza PA, McCallum ES. Environmental risks of pharmaceutical mixtures in aquatic ecosystems: Reflections on a decade of research. Environ. Toxicol. Chem. 2024, 43, 549-558. doi:10.1002/etc.5726.

[123] González MP, Cecconi I, Salvatierra D, Úbeda-Manzanaro M, Parra G, Ramos-Rodríguez E, et al. Multi-generational exposure of Daphnia magna to pharmaceuticals: Effects on colonization, reproduction, and habitat selection behavior. Ecotoxicol. Environ. Saf. 2025, 289, 117633. doi:10.1016/j.ecoenv.2024.117633.

[124] Satyam S, Patra S. The Evolving Landscape of Advanced Oxidation Processes in Wastewater Treatment: Challenges and Recent Innovations. Processes 2025, 13, 987. doi:10.3390/pr13040987.

[125] Silva JA. Advanced Oxidation Process in the Sustainable Treatment of Refractory Wastewater: A Systematic Literature Review. Sustainability 2025, 17, 3439. doi:10.3390/su17083439

[126] Tanoue R, Nomiyama K, Nakamura H, Kim JW, Isobe T, Shinohara R, et al. Uptake and tissue distribution of pharmaceuticals and personal care products in wild fish from treated-wastewater-impacted streams. Environ. Sci. Technol. 2015, 49, 11649-11658. doi:10.1021/acs.est.5b02478.

[127] Nosaka Y, Nosaka AY. Generation and detection of reactive oxygen species in photocatalysis. Chem. Rev. 2017, 117, 11302-11336. doi:10.1021/acs.chemrev.7b00161.

[128] Wang WL, Wu QY, Wang ZM, Hu HY, Negishi N, Torimura M. Photocatalytic degradation of the antiviral drug Tamiflu by UV-A/TiO₂: Kinetics and mechanisms. Chemosphere 2015, 131, 41-47. doi:10.1016/j.chemosphere.2015.02.032.

[129] Gan J, Ma X, Qi X, Qin Q, Gong Y, Han J, Jin T. Sunlight-induced multifunctional photocatalyst of gold-deposited graphitic carbon nitride with enhanced efficiency of antibacterial, antiviral, and antibiotic degradation. J. Environ. Chem. Eng. 2024, 12, 111810. doi:10.1016/j.jece.2023.111810.

[130] Edwin Malefane M, John Mafa P, Thokozani Innocent Nkambule T, Elizabeth Managa M, Tawanda Kuvarega A. Modulation of Z-scheme photocatalysts for pharmaceuticals remediation and pathogen inactivation: Design devotion, concept examination, and developments. Chem. Eng. J. 2022, 452, 138894. doi:10.1016/j.cej.2022.138894.

[131] Kołodziejczak-Radzimska A, Jesionowski T. Zinc oxide—From synthesis to application: A review. Materials 2014, 7, 2833-2881. doi:10.3390/ma7042833.

[132] Sabouni R, Gomaa H. Photocatalytic degradation of pharmaceutical micro-pollutants using ZnO. Environ. Sci. Pollut. Res. 2019, 26, 5372-5380. doi:10.1007/s11356-018-4051-2.

[133] Mohamed KM, Benitto JJ, Vijaya JJ, Bououdina M. Recent advances in ZnO-based nanostructures for the photocatalytic degradation of hazardous, non-biodegradable medicines. Crystals 2023, 13, 329. doi:10.3390/cryst13020329.

[134] Yang Y, Niu W, Dang L, Mao Y, Wu J, Xu K. Recent progress in doped g-C₃N₄ photocatalyst for solar water splitting: A review. Front. Chem. 2022, 10, 955065. doi:10.3389/fchem.2022.955065.

[135] Pei J, Li H, Yu D, Zhang D. g-C₃N₄-Based Heterojunction for Enhanced Photocatalytic Performance: A Review of Fabrications, Applications, and Perspectives. Catalysts 2024, 14, 825. doi:10.3390/catal14110825.

[136] Matsuura R, Aida Y. Purification of living environments using photocatalysts: Inactivation of microorganisms and decomposition of allergens. J. Vet. Med. Sci. 2024, 86, 689-699. doi:10.1292/jvms.24-0055.

[137] Thambiliyagodage C, Mirihana S. Photocatalytic activity of Fe and Cu co-doped TiO₂ nanoparticles under visible light. J. Sol-Gel Sci. Technol. 2021, 99, 109-121. doi:10.1007/s10971-021-05556-4.

[138] Rana G, Dhiman P, Kumar A, Chauhan A, Sharma G. Recent advances in photocatalytic removal of antiviral drugs by Z-scheme and S-scheme heterojunction. Environ. Sci. Pollut. Res. 2024, 31, 40851-40872. doi:10.1007/s11356-024-33876-9.

[139] Low J, Jiang C, Cheng B, Wageh S, Al-Ghamdi AA, Yu J. A review of direct Z-scheme photocatalysts. Small Methods 2017, 1, 1700080. doi:10.1002/smtd.201700080.

[140] Xu Q, Zhang L, Cheng B, Fan J, Yu J. S-Scheme Heterojunction Photocatalyst. Chem 2020, 6, 1543-1559. doi:10.1016/j.chempr.2020.06.010.

[141] Li F, Zhu G, Jiang J, Yang L, Deng F, Arramel, et al. A review of updated S-scheme heterojunction photocatalysts. J. Mater. Sci. Technol. 2024, 177, 142-180. doi:10.1016/j.jmst.2023.08.038.

[142] Wei D, Wu J, Wang Y, Zhong J, Li D, Jin X, et al. Dual defect sites of nitrogen vacancy and cyano group synergistically boost the activation of oxygen molecules for efficient photocatalytic decontamination. Chem. Eng. J. 2023, 462, 142291. doi:10.1016/j.cej.2023.142291

[143] Han M, Liu Z, Huang S, Zhang H, Yang H, Liu Y, et al. Application of biochar-based materials for effective pollutant removal in wastewater treatment. Nanomaterials 2024, 14, 1933. doi:10.3390/nano14231933.

[144] Huang X, Feng Y, Hu C, Xiao X, Yu D, Zou X. Mechanistic QSAR models for interpreting degradation rates of sulfonamides in UV-photocatalysis systems. Chemosphere 2015, 138, 183-189. doi:10.1016/j.chemosphere.2015.05.075.

[145] Diebold U. The surface science of titanium dioxide. Surf. Sci. Rep. 2003, 48, 53-229. doi:10.1016/S0167-5729(02)00100-0.

[146] Dunn A, Wang Q, Ganose A, Dopp D, Jain A. Benchmarking materials property prediction methods: The Matbench test set and Automatminer reference algorithm. NPJ Comput. Mater. 2020, 6, 138. doi:10.1038/s41524-020-00406-3.

[147] Huijbers PMC, Flach CF, Larsson DGJ. A conceptual framework for the environmental surveillance of antibiotics and antibiotic resistance. Environ. Int. 2019, 130, 104880. doi:10.1016/j.envint.2019.05.074.

[148] Brack W, Ait-Aissa S, Burgess RM, Busch W, Creusot N, Di Paolo C, et al. Effect-directed analysis supporting monitoring of aquatic environments—An in-depth overview. Sci. Total Environ. 2016, 544, 1073-1118. doi:10.1016/j.scitotenv.2015.11.102.

[149] Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y. Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides. Science 2001, 293, 269-271. doi:10.1126/science.1061051.

[150] Casida ME, Huix-Rotllant M. Progress in time-dependent density-functional theory. Annu. Rev. Phys. Chem. 2012, 63, 287-323. doi:10.1146/annurev-physchem-032511-143803.

[151] Ullrich CA. Time-Dependent Density-Functional Theory: Concepts and Applications ; Oxford Graduate Texts; Oxford University Press: Oxford, UK, 2012. ISBN 978-0-19-956302-9.

[152] Toyota K, Ishida M, Ehara M, Nakatsuji H. Singularity-free analytical energy gradients for the SAC/SAC-CI method: Coupled perturbed minimum orbital-deformation (CPMOD) approach. Chem. Phys. Lett. 2003, 367, 730-736. doi:10.1016/S0009-2614(02)01629-9.

[153] Ramprasad R, Batra R, Pilania G, Mannodi-Kanakkithodi A, Kim C. Machine learning in materials informatics: Recent applications and prospects. NPJ Comput. Mater. 2017, 3, 54. doi:10.1038/s41524-017-0056-5.

[154] Montavon G, Rupp M, Gobre V, Vazquez-Mayagoitia A, Hansen K, Tkatchenko A, et al. Machine learning of molecular electronic properties in chemical compound space. New J. Phys. 2013, 15, 095003. doi:10.1088/1367-2630/15/9/095003.

[155] Lundberg SM, Lee S-I. A Unified Approach to Interpreting Model Predictions. In Advances in Neural Information Processing Systems 30 (NeurIPS 2017) ; Guyon I, von Luxburg U, Bengio S, Wallach H, Fergus R, Vishwanathan SVN, et al., Eds.; Curran Associates, Inc.: Red Hook, NY, USA, 2017; pp. 4765-4774. Available online: https://proceedings.neurips.cc/paper/2017/file/8a20a8621978632d76c43dfd28b67767-Paper.pdf (accessed on 15 December 2025).

[156] Snoek J, Larochelle H, Adams RP. Practical Bayesian Optimization of Machine Learning Algorithms. In Advances in Neural Information Processing Systems 25 (NIPS 2012) ; Pereira F, Burges CJC, Bottou L, Weinberger KQ, Eds.; Curran Associates, Inc.: Red Hook, NY, USA, 2012; pp. 2951-2959. Available online: https://proceedings.neurips.cc/paper/2012/file/05311655a15b75fab86956663e1819cd-Paper.pdf (accessed on 15 December 2025).

[157] Frazier PI. A tutorial on Bayesian optimization. arXiv 2018, arXiv:1807.02811. doi:10.48550/arXiv.1807.02811.

[158] Lookman T, Balachandran PV, Xue D, Yuan R. Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design. NPJ Comput. Mater. 2019, 5, 21. doi:10.1038/s41524-019-0153-8.

[159] Hoque MA, Guzman MI. Photocatalytic Activity: Experimental Features to Report in Heterogeneous Photocatalysis. Materials 2018, 11, 1990. doi:10.3390/ma11101990.

[160] Guzman MI. Feature Papers in Photochemistry. Photochem. 2024, 4, 511-517. doi:10.3390/photochem4040032.

[161] Gogoi G, Singh SD, Kalyan E, Koch D, Gogoi P, Kshattry S, et al. An interpretative review of the wastewater-based surveillance of SARS-CoV-2: Where do we stand on its presence and concern? Front. Microbiol. 2024, 15, 1338100. doi:10.3389/fmicb.2024.1338100.

[162] Parvulescu VI, Epron F, Garcia H, Granger P. Recent progress and prospects in catalytic water treatment. Chem. Rev. 2022, 122, 2981-3121. doi:10.1021/acs.chemrev.1c00527.

[163] Spasiano D, Marotta R, Malato S, Fernández-Ibáñez P, Di Somma I. Solar photocatalysis: Materials, reactors, some commercial, and pre-industrialized applications. A comprehensive approach. Appl. Catal. B Environ. 2015, 170-171, 90-123. doi:10.1016/j.apcatb.2014.12.050

[164] Rajeshwar K, Osugi ME, Chanmanee W, Chenthamarakshan CR, Zanoni MVB, Kajitvichyanukul P, et al. Heterogeneous photocatalytic treatment of organic dyes in air and aqueous media. J. Photochem. Photobiol. C Photochem. Rev. 2008, 9, 171-192. doi:10.1016/j.jphotochemrev.2008.09.001.

[165] Al-Omari AA, Al Omari MM, Badwan AA, Al-Sou’od KA. Effect of cyclodextrins on the solubility and stability of candesartan cilexetil in solution and solid state. J. Pharm. Biomed. Anal. 2011, 54, 503-509. doi:10.1016/j.jpba.2010.09.027.

[166] Wakjira TL, Gemta AB, Kassahun GB, Andoshe DM, Tadele K. Bismuth-Based Z-Scheme Heterojunction Photocatalysts for Remediation of Contaminated Water. ACS Omega 2024, 9, 8709-8729. doi:10.1021/acsomega.3c08939.

[167] Deringer VL, Bartók AP, Bernstein N, Wilkins DM, Ceriotti M, Csányi G. Gaussian process regression for materials and molecules. Chem. Rev. 2021, 121, 10073-10141. doi:10.1021/acs.chemrev.1c00022.

[168] Jain A, Ong SP, Hautier G, Chen W, Richards WD, Dacek S, et al. Commentary: The Materials Project: A materials genome approach to accelerating innovation. APL Mater. 2013, 1, 011002. doi:10.1063/1.4812323.

[169] Fick J, Lindberg RH, Tysklind M, Haemig PD, Waldenström J, Wallensten A, et al. Antiviral Oseltamivir Is not Removed or Degraded in Normal Sewage Water Treatment: Implications for Development of Resistance by Influenza A Virus. PLoS ONE 2007, 2, e986. doi:10.1371/journal.pone.0000986.

[170] Ebele AJ, Abou-Elwafa Abdallah M, Harrad S. Pharmaceuticals and personal care products (PPCPs) in the freshwater aquatic environment. Emerg. Contam. 2017, 3, 1-16. doi:10.1016/j.emcon.2016.12.004