Assessing the phototransformation of diclofenac, clofibric acid and naproxen in surface waters: Model predictions and comparison with field data

Avetta, Paola; Fabbri, Debora; Minella, Marco; Brigante, Marcello; Maurino, Valter; Minero, Claudio; Pazzi, Marco; Vione, Davide

doi:10.1016/j.watres.2016.08.058

Cited by 81 publications

(49 citation statements)

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“…•− , 1 O 2 , and 3 CDOM*) were studied in the DOC interval of 2-30 mg C L −1 . Other water conditions were kept constant (10 [23,24]. Right y-axis: Spectral photon flux density of sunlight, incident on the water surface.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

“…In this work, the photodegradation kinetics of two photochemically labile pharmaceuticals and a more photostable artificial sweetener are modeled under summertime sunlight conditions, in reasonable epilimnion waters as far as CDOM levels and thermocline depths are concerned. One of the pollutants undergoes degradation mainly by direct photolysis (diclofenac, DICL) [23], another mainly by indirect photochemistry (paracetamol, a.k.a. acetaminophen; or N-acetyl-para-aminophenol, APAP) [24].…”

Section: Introductionmentioning

confidence: 99%

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Possible Effect of Climate Change on Surface-Water Photochemistry: A Model Assessment of the Impact of Browning on the Photodegradation of Pollutants in Lakes during Summer Stratification. Epilimnion vs. Whole-Lake Phototransformation

Calderaro

Vione

2020

Molecules

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Water browning in lakes (progressive increase of the content of chromophoric dissolved organic matter, CDOM) has the potential to deeply alter the photodegradation kinetics of pollutants during summer stratification. Browning, which takes place as a consequence of climate change in several Nordic environments, causes the thermocline to be shallower, because higher CDOM decreases the penetration of sunlight inside the water column. Using a model approach, it is shown in this paper that pollutants occurring in the epilimnion would be affected differently depending on their main photodegradation pathway(s): almost no change for the direct photolysis, slight decrease in the degradation kinetics by the hydroxyl radicals (•OH, but the resulting degradation would be too slow for the process to be effective during summer stratification), considerable decrease for the carbonate radicals (CO3•−), increase for the excited triplet states of CDOM (3CDOM*) and singlet oxygen (1O2). Because it is difficult to find compounds that are highly reactive with CO3•− and poorly reactive with 3CDOM*, the degradation rate constant of many phenols and anilines would show a minimum with increasing dissolved organic carbon (DOC), because of the combination of decreasing CO3•− and increasing 3CDOM* photodegradation. In contrast, overall photodegradation would always be inhibited by browning when the whole water column (epilimnion + hypolimnion) is considered, either because of slower degradation kinetics in the whole water volume, or even at unchanged overall kinetics, because of unbalanced distribution of photoreactivity within the water column.

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Section: Theoretical Backgroundmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Possible Effect of Climate Change on Surface-Water Photochemistry: A Model Assessment of the Impact of Browning on the Photodegradation of Pollutants in Lakes during Summer Stratification. Epilimnion vs. Whole-Lake Phototransformation

Calderaro

Vione

2020

Molecules

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“…Unfortunately, the triplet state 3 AQ2S* is considerably more reactive than typical 3 CDOM*; therefore, the use of AQ2S produces overestimations of triplet-sensitized reactions in the environment. More recently, 4-carboxybenzophenone (CBBP) has been proposed as a proxy for irradiation experiments, because the reactivity of 3 CBBP* is more similar to that of 3 CDOM* [20]. The procedure to be used for CBBP experiments is described below [59].…”

Section: Reaction With 3 Cdom*mentioning

confidence: 99%

“…Moreover, APEX strongly relies on the input data and, while plentiful information has been provided on how to use the software, little attention has been paid to how to experimentally obtain such data. The required procedures have been developed as well, but they have been outlined in sparse publications [20,25,33] and this has probably discouraged potential users.While waiting for a (hopefully) forthcoming "APEX 2.0" version that will make use of a different, more user-friendly platform (e.g., based on Python), the present paper will hopefully be an appropriate guide to both APEX and the overall ecosystem in which it works. It is unfortunately not possible to install APEX and use it without reading this paper and the guide (Readme.pdf, which can be found in the .zip file of the Supplementary Materials).…”

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confidence: 99%

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A Critical View of the Application of the APEX Software (Aqueous Photochemistry of Environmentally-Occurring Xenobiotics) to Predict Photoreaction Kinetics in Surface Freshwaters

Vione

2019

Molecules

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The APEX (aqueous photochemistry of environmentally occurring xenobiotics) software computes the phototransformation kinetics of compounds that occur in sunlit surface waters. It is free software based on Octave, and was originally released in 2014. Since then, APEX has proven to be a remarkably flexible platform, allowing for the addressing of several environmental problems. However, considering APEX as a stand-alone software is not conducive to exploiting its full potentialities. Rather, it is part of a whole ecosystem that encompasses both the software and the laboratory protocols that allow for the measurement of substrate photoreactivity parameters. Coherently with this viewpoint, the present paper shows both how to use APEX, and how to experimentally derive or approximately assess the needed input data. Attention is also given to some issues that might provide obstacles to users, including the extension of APEX beyond the simple systems for which it was initially conceived. In particular, we show how to use APEX to deal with compounds that undergo acid-base equilibria, and with the photochemistry of systems such as stratified lakes, lakes undergoing evaporation, and rivers. Hopefully, this work will provide a reference for the smooth use of one of the most powerful instruments for the modeling of photochemical processes in freshwater environments. All authors have read and agreed to the published version of the manuscript. Molecules 2020, 25, 9 2 of 34 the main ones in surface waters being chromophoric dissolved organic matter (CDOM), nitrate, and nitrite [3,4]. The irradiation of all the mentioned photosensitizers yields the photoreactive transient • OH (hydroxyl radical), which can produce another transient (CO 3 •− , the carbonate radical) upon reaction with inorganic carbon species (HCO 3 − and CO 3 2− ) [5]. Irradiated CDOM can also produce reactive triplet states ( 3 CDOM*), and the latter yield singlet oxygen ( 1 O 2 ) upon reaction with dissolved O 2 [3,6]. All the mentioned transient species ( • OH, CO 3 •− , 3 CDOM*, and 1 O 2 ) are involved to some extent in indirect pollutant phototransformation, depending on the reactivity of the given pollutant towards each transient [7,8]. Although they play a key role in indirect phototransformation of pollutants, the transients are mostly scavenged/quenched by natural water components. The latter include: (i) dissolved organic matter (DOM, either chromophoric or not), HCO 3 − and CO 3 2− in the case of • OH (plus Br − , which plays the main role in some saltwaters and in seawater); (ii) DOM again in the case of CO 3 •− ; (iii) dissolved O 2 for 3 CDOM*; and (iv) the water solvent for 1 O 2 [7]. The main mentioned formation and scavenging processes are summarized by the reactions below [3-7]: Molecules 2020, 25, 9 3 of 34 to validate this approach by comparing the predicted kinetics with known field data of pollutant phototransformation. Validation has been obtained in the cases of carbamazepine [18], ibuprofen [19], diclofenac and naproxen [20], atrazine [2...

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Natural‐Based Solutions for Bioremediation in Water Environment

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Sustainable Solutions for Environmental Pollution

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Assessing the phototransformation of diclofenac, clofibric acid and naproxen in surface waters: Model predictions and comparison with field data

Cited by 81 publications

References 80 publications

Possible Effect of Climate Change on Surface-Water Photochemistry: A Model Assessment of the Impact of Browning on the Photodegradation of Pollutants in Lakes during Summer Stratification. Epilimnion vs. Whole-Lake Phototransformation

Possible Effect of Climate Change on Surface-Water Photochemistry: A Model Assessment of the Impact of Browning on the Photodegradation of Pollutants in Lakes during Summer Stratification. Epilimnion vs. Whole-Lake Phototransformation

A Critical View of the Application of the APEX Software (Aqueous Photochemistry of Environmentally-Occurring Xenobiotics) to Predict Photoreaction Kinetics in Surface Freshwaters

Natural‐Based Solutions for Bioremediation in Water Environment

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