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Data in brief xxx (xxxx) xxx

Contents lists available at ScienceDirect

Data in brief
journal homepage: www.elsevier.com/locate/dib

Data Article
1 Dataset on application of electrochemical and
2
3 photochemical processes for sulfacetamide
4
5 Q4 antibiotic elimination in water
6
7 Q3 Gina Hincapie
-Mejía a, Fidel Granda-Ramírez a,
8 Franklin Ferraro b, Efraím Serna-Galvis c, **,
9 Ricardo Torres-Palma c, *
10
a
Grupo de Investigacio
n Ambiente, Ha
bitat y Sostenibilidad, Facultad de Arquitectura e Ingeniería,
11

n Universitaria Colegio Mayor de Antioquia (IUCMA), Carrera 78 No. 65-46, Medellín, Colombia
Institucio
12 b
Departamento de Ciencias Ba
sicas, Universidad Cato
lica Luis Amigo
, Transversal 51A No. 67B-90, Medellín,
13 Colombia
14 c
n en Remediacio
Grupo de Investigacio
n Ambiental y Biocata
lisis (GIRAB), Instituto de Química, Facultad de
15 Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia

16
17
18 a r t i c l e i n f o a b s t r a c t
19
20 Article history: Sulfonamide-class antibiotics are recognized as water pollutants,
Received 12 December 2019 which have negative environmental impacts. A strategy to deal
21 Received in revised form 9 January 2020 with sulfonamides is throughout the application of oxidation
22 Accepted 13 January 2020
processes. This work presents the treatment of the sulfacetamide
23 Available online xxx
(SAM) antibiotic by electrochemical oxidation, UV-C/H2O2 and
24 photo-Fenton process. It was established the main degradation
25 Keywords:
routes during each processes action. A DFT computational analysis
Antibiotics degradation
26 for SAM structure was done and mass spectra of primary trans-
Degradation routes
27 DFT analysis formation products were determined. Chemical oxygen demand
28 Matrix effects (COD), total organic carbon (TOC) and biochemical oxygen demand
29 Treatment extent (BOD5) were also followed. Additionally, SAM treatment in simu-
30 lated seawater and hospital wastewater was measured. These data
31 can be useful for comparative purposes about degradation of
32 sulfonamide-class antibiotics by electrochemical and advanced
oxidation processes.
33
© 2020 The Authors. Published by Elsevier Inc. This is an open
34
access article under the CC BY license (http://creativecommons.
35 org/licenses/by/4.0/).
36
37
38
39 Q1 * Corresponding author.
40 ** Corresponding author.
41 E-mail addresses: efrain.serna@udea.edu.co (E. Serna-Galvis), ricardo.torres@udea.edu.co (R. Torres-Palma).

42 https://doi.org/10.1016/j.dib.2020.105158
43 2352-3409/© 2020 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://
creativecommons.org/licenses/by/4.0/).

-Mejía et al., Dataset on application of electrochemical and

Please cite this article as: G. Hincapie
photochemical processes for sulfacetamide antibiotic elimination in water, Data in brief, https://doi.org/
10.1016/j.dib.2020.105158
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2 G. Hincapi
e-Mejía et al. / Data in brief xxx (xxxx) xxx

1 Specifications Table
2
Subject Environmental chemistry,
3 Chemical Engineering
4 Specific subject area Electrochemical and advanced oxidation processes
5 Type of data Table
6 Figure
Picture
7
How data were acquired Data were acquired by using HPLC, HPLC-MS and Gaussian software
8 Data format Raw
9 Analyzed
10 Parameters for data collection The experimental tests were developed at fixed conditions to evaluate the ability of
11 processes to eliminate a representative sulfonamide antibiotic
Description of data collection All experimental data were obtained at lab-scale
12 Data source location
n Universitaria Colegio Mayor de Antioquia (IUCMA), Universidad de Antioquia
Institucio
13 and Universidad Cato
lica Luis Amigo

, Medellín, Colombia
14 Data accessibility Mendeley data repository through the following link: https://data.mendeley.com/
15 datasets/bctc4dh2ck/draft?a¼cd8f77df-08f8-45d9-ae48-1f9f8186ac9c
16
17
18
Value of the Data
19  Data show similarities and differences among the processes regarding degradation routes, primary transformation
20 products, indicators such as COD, TOC and BOD5; and matrix effects during SAM treatment.
21  Data can benefit people working on treatment of wastewaters containing antibiotics.
22  Data can be useful for comparative purposes about elimination of antibiotics by electrochemical and advanced oxidation
processes.
23
 Data could be useful for scaling up of the process to treat organic pollutants in water.
24  Data may be utilized in further theoretical and experimental researches on oxidation of sulfonamides by electrophilic
25 species.
26
27
1. Data description
28
29
Information on the main degradation routes for sulfacetamide (SAM) treatment by the considered
30
processes is initially presented. Such data are relevant to understand action of the systems on the
31
antibiotics [1]. The considered electrochemical system is characterized by the action of active chlorine
32
species as degrading agents (mediated route, Eqs (1)e(4)), in NaCl presence. Meanwhile, when Na2SO4
33
is used as supporting electrolyte, oxidative species in solution bulk cannot be generated from sulfate
34
ions, but oxidation on anode surface (direct route) can be evidenced [2e4]. Fig. 1A depicts degradation
35
of the sulfonamide by electrochemical oxidation utilizing two supporting electrolytes (i.e., NaCl and
36
Na2SO4) to identify the action routes of the system.
37
38
Ti/IrO2(anode) þ 2Cl / Cl2 þ 2e (1)
39
40
Cl2 þ H2O / HOCl þ HCl (2)
41
42
HOCl þ H2O / H3Oþ þ OCl (3)
43
44
Cl2, HOCl, OCl þ organic pollutant / degradation products (4)
45
46
47
Fig. 2 presents evolution of SAM under UV-C irradiation, hydrogen peroxide and AOP UV-C/H2O2;
48
this last system generates hydroxyl radical (Eq. (5)) as main degrading species (Eq. (6)) [5].
49
50
UV-C þ H2O2 / 2 HO (5)
51
52
HO þ organic pollutant / degradation products (6)
53
54

-Mejía et al., Dataset on application of electrochemical and

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photochemical processes for sulfacetamide antibiotic elimination in water, Data in brief, https://doi.org/
10.1016/j.dib.2020.105158
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G. Hincapi
e-Mejía et al. / Data in brief xxx (xxxx) xxx 3

1 1.2
2
3
1.0
4
5
6 0.8 SAM in Na SO
7
8
C/Co

0.6
9
10
11 0.4
12
13
0.2
14
15 SAM in NaCl
16 0.0
17 0 5 10 15 20
18 Time (min)
19
20 Fig. 1. Electrochemical treatment of SAM.
21
22 1.2
23
24
1.0
25
26
27 0.8
28 HO
29
C/Co

UV-C
0.6
30 UV-C/H O
31
32 0.4
33
34
0.2
35
36
37 0.0
38 0 10 20 30 40 50 60 70

39 Time (min)
40
Fig. 2. Degradation of SAM by UV-C/H2O2.
41
42
43
In Fig. 3 is shown SAM elimination by photo-Fenton system (which involves interaction of iron ions
44
with hydrogen peroxide and light to produce HO, Eqs. (7) and (8) [6]). Control experiments (i.e., UV-A/
45
H2O2 and Fenton) are also presented in Fig. 3.
46
47
Fe2þ þ H2O2 / Fe3þ þ HO$ þ HO (7)
48
49
Fe3þ þ H2O þ hn(UVevis) / Fe2þ þ HO$ þ Hþ (8)
50
51
52
Degradation of SAM under the oxidation processes can be promoted by active chlorine (e.g., elec-
53
trochemistry) or hydroxyl radical (e.g., photo-Fenton and UV-C/H2O2). These are electrophilic species
54

-Mejía et al., Dataset on application of electrochemical and

Please cite this article as: G. Hincapie
photochemical processes for sulfacetamide antibiotic elimination in water, Data in brief, https://doi.org/
10.1016/j.dib.2020.105158
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4 G. Hincapi
e-Mejía et al. / Data in brief xxx (xxxx) xxx

1 1.2
2
3
1.0
4
5
6 0.8
7
8
C/Co

UV-A/H O
0.6
9 Fenton (Fe/H O )
10 photo-Fenton (Fe/H O /UV-A)
11 0.4
12
13
0.2
14
15
16 0.0
17 0 10 20 30 40 50 60 70

18 Time (min)
19
20 Fig. 3. Evolution of SAM during treatment by photo-Fenton.

21
22
able to attack electron rich moieties [1,4]. Then, computational calculations to identify regions on SAM
23
with high electron density and susceptible to attacks by such degrading agents was carried (Fig. 4).
24
Additionally, to determine the primary transformations, analyses of HPLC-MS were performed. Table 1
25
summarizes the primary products found for SAM treatment by each process; whereas, Fig. 5 contains
26
mass spectra of the transformation products.
27
To establish the treatments extent, COD, TOC and BOD5 were measured at 100% of SAM degradation
28
by each considered process. Fig. 6A illustrates the TOC removal, whereas Fig. 6B presents the biode-
29
gradability relationship (BOD5/COD).
30
To test the ability of the processes to degrade the antibiotic in complex matrices, treatment of SAM
31
in simulated seawater and hospital wastewater (see composition in Table 2) was performed. Fig. 7
32
shows the removal of SAM in these complex matrices during treatment by the three oxidation systems.
33
The raw data for the above figures and tables is available on the Mendeley data repository (see this
34
link: https://data.mendeley.com/datasets/bctc4dh2ck/draft?a¼cd8f77df-08f8-45d9-ae48-
35
1f9f8186ac9c).
36
37
38
39 2. Experimental design, materials, and methods
40
41 2.1. Reagents
42
43 Sodium sulfacetamide was provided by Corpaul (Medellín, Colombia) Sodium chloride, calcium
44 chloride dihydrate, potassium chloride, ammonium chloride, sodium sulfate, potassium dihydrogen
45 phosphate, urea and acetonitrile were purchased from Merck (Darmstadt, Germany). Urea was pur-
46 chased from Carlo Erba (Sabadell, Spain) and formic acid was provided by Carlo-Erba (Val de Reuil,
47 France). All chemicals were used as received. The solutions were prepared using distilled water.
48
49 2.2. Reaction systems
50
51 An electrolytic cell equipped with a Ti/IrO2 rectangular plate of 8 cm2 (anode, previously charac-
52 terized [9]), a zirconium spiral of 10 cm2 (cathode) and a WK electric apparatus (as current source)
53 were used for the electrochemical experiments (Picture 1). A current density of 5 mA cm2 and 0.05
54 mol L1 of NaCl or Na2SO4 as supporting electrolyte were used. The electrochemical system was

-Mejía et al., Dataset on application of electrochemical and

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photochemical processes for sulfacetamide antibiotic elimination in water, Data in brief, https://doi.org/
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e-Mejía et al. / Data in brief xxx (xxxx) xxx 5

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28 Fig. 4. Electron density regions on SAM more susceptible to attacks by electrophilic species (e.g., HOCl or HO).

29
30
operated under constant stirring conditions. In the experiments, 150 mL of the antibiotic solutions
31
were treated. Each experiment was performed at least by duplicate. During treatments, aliquots of 1.2
32
mL were taken at regular time intervals to perform the analyses of antibiotic evolution.
33
The photochemical processes were carried out in a homemade aluminum reflective reactor. In the
34
case of UV-C/H2O2, the reaction system was equipped with 5 UV-C lamps (LUMEK T8 15W) with main
35
emission at 254 nm (Picture 2). Antibiotic (40 mmol L1) solutions (150mL) were placed in beakers
36
under constant stirring. Each experiment was performed at least by duplicate. During treatments, until
37
eight aliquots of 1.0 mL were taken at regular time intervals to perform the analyses.
38
Meanwhile, for photo-Fenton process, the same homemade aluminum reflective reactor equipped
39
with 5 lamps (LuxTech T8 15W) was utilized. SAM (40 mmol L1) solution (150 mL) was placed in
40
41
42
43 Table 1
44 Summary of primary products found for SAM treatment by the considered processes.
45
Product [MþH]þ Process
46 (Mass spectrum in Fig. 5)
Electrochemical UV-C alone UV-C/H2O2 Photo-Fenton
47
oxidation
48
49 275 (A) X
259 (B) X X X X
50 269 (C) X
51 299 (D) X X
52 245 (E) X X X X
53 360 (F) X
54 X means the product was found during degradation by the process.

-Mejía et al., Dataset on application of electrochemical and

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photochemical processes for sulfacetamide antibiotic elimination in water, Data in brief, https://doi.org/
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e-Mejía et al. / Data in brief xxx (xxxx) xxx

1 A
120 B
2 120

3 100
253.0088
237.0148
100
4
5 80
80
6
7 60
%

60

%
8
9 40 190.0058
40
274.9904
10 124.0319 174.0107
108.0380 171.9947 258.9970
11 20 20 164.9193
96.0380 93.0511 108.0390 156.0000
12
0 0
13 100 150 200 250 300
100 150 200 250 300
14 m/z m/z
15
C 120 D
16 120

17 269.1179
299.1100
100
100
18
19 80
80
20
21 60
%

60
%

22
23 40 40
24
163.0418
25 20 100.1065
164.9215 205.0485
20
114.1220 133.0295
26 142.9398 77.0413 217.0440
238.1374

27 0 0
100 150 200 250 300 50 100 150 200 250 300
28
m/z m/z
29 F
E 120
30 120

31 245.0516 360.3695
100 100
32
33
80 80
34
35
60 60
%

36
37 40 40
38 268.3088
361.3719
39 20 20
91.0574
304.3066
40 149.0128
177.0419 240.0500
41 0 0
140 160 180 200 220 240
42 100 150 200 250 300 350 400
m/z m/z
43
44
Fig. 5. Mass spectra of primary degradation products.
45
46
47 beakers under constant stirring. In the photo-Fenton process, 500 mmol L1 and 45 mmol L1 of H2O2
48 and Fe (II) respectively were used.
49
50 2.3. Analyses
51
52 The evolution of SAM during treatments was followed by sing a UHPLC Thermoscientific Dionex
53 UltiMate 3000 instrument equipped with an Acclaim™ 120 RP C18 column (5 mm, 4.6  150 mm) and a
54 diode array detector. The injection volume was 20 mL, and a mixture of acetonitrile/aqueous formic acid

-Mejía et al., Dataset on application of electrochemical and

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G. Hincapi
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1 A
2 40

3
4
5
30
6 TOC removal (%)
7
8
9 20
10
11
12
13 10

14
15
16
0
17 Electrochemical UV-C/H2O2 Photo-Fenton
18
Process
19
20
21
B 0.8
22 BOD /COD Initial: 0.32
23
24
25 0.6

26
27
BOD5/COD

28
0.4
29
30
31
32 0.2
33
34
35
36 0.0
37 Electrochemical UV-C/H2O2 Photo-Fenton
38 Process
39
40 Fig. 6. Treatments extent.
41
42 (10 mmol L1, pH 3.0) 40/60% V/V was used as mobile phase. The UV detection was carried out at 257,
43 270, 280 and 290 nm. It must be indicated that all degradation experiments were carried out at least by
44 duplicate.
45 The computational analysis was performed with the Fukui function by applying the framework of
46 functional density theory (DFT). SAM structure was optimized with the B3LYP hybrid functional
47 density [10], with the 6-31 þ G* basis set and the continuous polarization model [11] using the
48 dielectric constant for water. Thus, f- (i.e., electrophilic Fukui functions) values were calculated. For f-, a
49 higher number is an indicator of a higher possibility of attack by electrophilic species.
50 The determination of primary transformation products was carried out at 50% of the antibiotic
51 degradation. For such determination an ACQUITY UPLC H-Class (Waters Corporation, Milford, MA, USA)
52 equipped with a quaternary solvent supply manager and a sampler manager coupled to an Xevo-G2-
53 XS-Q-Tof, Mass spectrometer equipped with an electrospray interface (Waters Corporation). A Restek
54 C18 column (50  2.1 mm; 1.7 mm) was used with water (acidified by 0.1% formic acid) and acetonitrile

-Mejía et al., Dataset on application of electrochemical and

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1 Table 2
2 Composition of the complex matrices.

3 Seawater (SW)a
4 Component NaCl MgSO4*7 H2O CaCl2*2H2O NaHCO3 pH
Concentration (mmol L1) 500000 50000 10000 2000 6.5
5
Hospital wastewater (HWW)a
6 Component NaCl CaCl2 KCl Na2SO4 KH2PO4 NH4Cl Urea pH
7 Concentration (mmol L1) 51300 340 1340 710 370 940 21000 6.5
8 a
Matrix prepared according to Refs. [7,8].
9
10
11 B
12 A
1.2 1.2
13
14 1.0 1.0

15 HWW

16 0.8 0.8

17 SW
C/Co
C/Co

HWW
18 0.6 0.6

19
0.4 0.4
20
21
0.2 SW 0.2
22
23
0.0 0.0
24 0 5 10 15 20 0 10 20 30 40 50 60 70
25 Time (min) Time (min)
26
27 C
1.2
28
29
1.0
30
31
0.8
32
33
C/Co

0.6
34
35
0.4 SW
36 HWW

37 0.2
38
39 0.0
40 0 10 20 30 40 50 60 70

41 Time (min)
42
Fig. 7. Degradation of SAM in simulated seawater (SW) and hospital wastewater (HWW) by the diverse processes. A. Electro-
43
chemistry. B. UV-C/H2O2. C. Photo-Fenton.
44
45
46 (ACN) as eluents. The flowrate was 0.5 mL min1 at room temperature. The gradient was from 90/10%
47 water/ACN until 2 min, then the gradient change to 75/25% to 3 min, in 3,5 min change again to 90/10%
48 to 6 min.
49 ESI þ positive ionization mode and a sensitivity analysis were used for MS Determination with an
50 analysis range of 50e700 Da, with a scan time of 0.1 s and a delay between operations of 0.01 s, for an
51 analysis time of 6 minutes. The collision energy ramp was 10e30 V and the cone voltage was 30 V.
52 Chemical oxygen demand (COD) was established according to the Standard Methods for Exami-
53 nation of Water and Wastewater (5220 D). The closed reflux colorimetric method was used. An aliquot
54 of 2500 mL of sample was added to a digestion vessel containing 1500 mL of digestion solution

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1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17 Picture 1. Electrochemical reaction system.
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33 Picture 2. Reaction system for UV/PS process.

34
35 (potassium dichromate in concentrated sulfuric acid) and 3500 mL of sulfuric acid reagent (silver sulfate
36 in concentrated sulfuric acid). The digestion was performed at 140  C during 2 hours in a Velp Thermo-
37 reactor. Absorbance was measured at 600 nm in a Lab Scient UV-1100 spectrophotometer.
38 Biochemical oxygen demand at 5 days (BOD5) was carried out according to the Standard Methods
39 for Examination of Water and Wastewater (5210 B) using an Oxitop respirometric system thermo-
40 statted at 20  C. The volume added to the incubation bottle contained 270 mL (10% V/V was the
41 inoculum and 90% V/V was the sample). Prior to analysis, the pH was adjusted to near neutrality using
42 sodium hydroxide (1.0 M), and residual hydrogen peroxide or active chlorine species were eliminated
43 using sodium bisulfite (0.1 M).
44 Total organic carbon (TOC) was measured using a Teledyne Tekmar TOC analyzer. This was deter-
45 mined by combustion with catalytic oxidation at 680  C using high-purity oxygen gas at a flow rate of
46 190 mL min1. The apparatus had a non-dispersive infrared detector. Calibration of the analyzer was
47 attained with standard potassium hydrogen phthalate (99.5%) solution. The injection sample volume
48 was 50 mL.
49
50 Acknowledgments
51
52
n Universitaria Colegio Mayor de Antioquia for the financial supporting
Authors thank to Institucio
53 provided through project “Degradacio
n del antibio
tico Sulfacetamida como contaminante emergente a
54
s de Tecnologías Avanzadas de Oxidacio
trave
n”. R. A. Torres-Palma thanks Universidad de Antioquia

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1 UdeA for the support provided to their research group through “PROGRAMA DE SOSTENIBILIDAD” and
2 the financing from COLCIENCIAS through the project No. 111577757323. E. A. Serna-Galvis thanks
3 Q 2 COLCIENCIAS for his PhD fellowship during July 2015eJune 2019 (Convocatoria 647 de 2014).
4
5 Conflict of Interest
6
7 The authors declare that they have no known competing financial interests or personal relation-
8 ships that could have appeared to influence the work reported in this paper.
9
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34

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Please cite this article as: G. Hincapie
photochemical processes for sulfacetamide antibiotic elimination in water, Data in brief, https://doi.org/
10.1016/j.dib.2020.105158