Abstract

Mid-infrared spectroscopy (4004000  cm1) of Bisphenol “AF” is manifested. Bisphenol “AF” is another variant of Bisphenol “A,” besides Bisphenol “S.” Bisphenol “A” is being curbed due to its malign effects. Bisphenol “AF” is gradually taking the place of Bisphenol “A.” Bisphenol “AF” tends to have malignancy similar to Bisphenol “A.” Various molecular signatures of Bisphenol “AF” have been observed by mid-infrared spectroscopy, which include C-H and O-H stretching vibrations. Observed vibrations are analyzed by density functional theory calculations for possible countermeasure. Principal component analysis is used on detected absorption frequencies of Bisphenol “AF” in conjunction with prior reported frequencies of Bisphenol “A” and “S” in the mid-infrared range. As a result of principal component analysis, the list of correlating absorption frequencies of bisphenol “A,” “S,” and “AF” in the mid-infrared range is populated, showing the role of benzene rings. This correlation may lead to a group of toxic materials and to finding the origin of their toxicity by knowing the nature of correlated vibrations and the related involvement of functional groups and atoms.

© 2018 Optical Society of America

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2018 (13)

A. P. Craig, B. G. Botelho, L. S. Oliveira, and A. S. Franca, “Mid infrared spectroscopy and chemometrics as tools for the classification of roasted coffees by cup quality,” Food Chem. 245, 1052–1061 (2018).
[Crossref]

L. S. Pereira, F. L. Lisboa, J. C. Neto, F. N. Valladão, and M. M. Sena, “Screening method for rapid classification of psychoactive substances in illicit tablets using mid infrared spectroscopy and PLS-DA,” Forensic Sci. Int. 288, 227–235 (2018).
[Crossref]

S. De Bruyne, M. M. Speeckaert, and J. R. Delanghe, “Applications of mid-infrared spectroscopy in the clinical laboratory setting,” Crit. Rev. Clin. Lab. Sci. 55, 1–20 (2018).
[Crossref]

H. Guo, C. Herkommer, A. Billat, D. Grassani, C. Zhang, M. H. Pfeiffer, W. Weng, C.-S. Brès, and T. J. Kippenberg, “Mid-infrared frequency comb via coherent dispersive wave generation in silicon nitride nanophotonic waveguides,” Nat. Photonics 12, 330–335 (2018).
[Crossref]

F. Shen, Q. Wu, X. Shao, and Q. Zhang, “Non-destructive and rapid evaluation of aflatoxins in brown rice by using near-infrared and mid-infrared spectroscopic techniques,” J. Food Sci. Technol. 55, 1175–1184 (2018).
[Crossref]

P. Jaiswal, S. N. Jha, J. Kaur, A. Borah, and H. Ramya, “Detection of aflatoxin M1 in milk using spectroscopy and multivariate analyses,” Food Chem. 238, 209–214 (2018).
[Crossref]

Z. Lei, Y. Chen, Z. Liu, W. Ji, and S. Zhao, “A highly sensitive and quantitative detection method for bisphenol A (BPA) by competitive immunoassay based on surface-enhanced Raman spectroscopy,” Pigment Resin Technol. 47, 38–46 (2018).
[Crossref]

W. Yin, L. Wu, F. Ding, Q. Li, P. Wang, J. Li, Z. Lu, and H. Han, “Surface-imprinted SiO2@Ag nanoparticles for the selective detection of BPA using surface enhanced Raman scattering,” Sens. Actuators B Chem. 258, 566–573 (2018).
[Crossref]

J. Gingrich, Y. Pu, J. Roberts, R. Karthikraj, K. Kannan, R. Ehrhardt, and A. Veiga-Lopez, “Gestational bisphenol S impairs placental endocrine function and the fusogenic trophoblast signaling pathway,” Arch. Toxicol. 92, 1861–1876 (2018).
[Crossref]

S. Zheng, J. Shi, J. Zhang, Y. Yang, J. Hu, and B. Shao, “Identification of the disinfection byproducts of bisphenol S and the disrupting effect on peroxisome proliferator-activated receptor gamma (PPARγ) induced by chlorination,” Water Res. 132, 167–176 (2018).
[Crossref]

N. Ahsan, H. Ullah, W. Ullah, and S. Jahan, “Comparative effects of Bisphenol S and Bisphenol A on the development of female reproductive system in rats; a neonatal exposure study,” Chemosphere 197, 336–343 (2018).
[Crossref]

R. Ullah and X. Wang, “Molecular vibrations of bisphenol ‘S’ revealed by FTIR spectroscopy and their correlation with bisphenol ‘A’ disclosed by principal component analysis,” Appl. Opt. 57, D20–D26 (2018).
[Crossref]

Y. Feng, J. Shi, Z. Jiao, H. Duan, and B. Shao, “Mechanism of bisphenol AF-induced progesterone inhibition in human chorionic gonadotrophin-stimulated mouse Leydig tumor cell line (mLTC-1) cells,” Environ. Toxicol. 33, 670–678 (2018).
[Crossref]

2017 (17)

M. Gong, Z. Huai, H. Song, L. Cui, Q. Guo, J. Shao, Y. Gao, and H. Shi, “Effects of maternal exposure to bisphenol AF on emotional behaviors in adolescent mice offspring,” Chemosphere 187, 140–146 (2017).
[Crossref]

H. Zhang, R. Yao, N. Wang, R. Liang, and W. Qin, “A soluble molecularly imprinted polymer-based potentiometric sensor for determination of bisphenol AF,” Anal. Chem. 90, 657–662 (2017).
[Crossref]

L.-Y. Cao, X.-M. Ren, C.-H. Li, J. Zhang, W.-P. Qin, Y. Yang, B. Wan, and L.-H. Guo, “Bisphenol AF and bisphenol B exert higher estrogenic effects than bisphenol A via G protein-coupled estrogen receptor pathway,” Environ. Sci. Technol. 51, 11423–11430 (2017).
[Crossref]

G. Russo, F. Barbato, and L. Grumetto, “Monitoring of bisphenol A and bisphenol S in thermal paper receipts from the Italian market and estimated transdermal human intake: a pilot study,” Sci. Total Environ. 599, 68–75 (2017).
[Crossref]

A. Jurek and E. Leitner, “Analytical determination of bisphenol A (BPA) and bisphenol analogues in paper products by GC-MS/MS,” Food Addit. Contamin. A 34, 1225–1238 (2017).
[Crossref]

H. Ullah, A. Ambreen, N. Ahsan, and S. Jahan, “Bisphenol S induces oxidative stress and DNA damage in rat spermatozoa in vitro and disrupts daily sperm production in vivo,” Toxicol. Environ. Chem. 99, 953–965 (2017).
[Crossref]

C. E. Hill, S. A. Sapouckey, A. Suvorov, and L. N. Vandenberg, “Developmental exposures to bisphenol S, a BPA replacement, alter estrogen-responsiveness of the female reproductive tract: a pilot study,” Cogent Med. 4, 1317690 (2017).
[Crossref]

A. Bilancio, P. Bontempo, M. D. Donato, M. Conte, P. Giovannelli, L. Altucci, A. Migliaccio, and G. Castoria, “Bisphenol A induces cell cycle arrest in primary and prostate cancer cells through EGFR/ERK/p53 signaling pathway activation,” Oncotarget 8, 115620 (2017).
[Crossref]

J. Moreman, O. Lee, M. Trznadel, A. David, T. Kudoh, and C. R. Tyler, “Acute toxicity, teratogenic, and estrogenic effects of bisphenol a and its alternative replacements bisphenol S, bisphenol F, and bisphenol AF in zebrafish embryo-larvae,” Environ. Sci. Technol. 51, 12796–12805 (2017).
[Crossref]

L. Perera, Y. Li, L. A. Coons, R. Houtman, R. van Beuningen, B. Goodwin, S. S. Auerbach, and C. T. Teng, “Binding of bisphenol A, bisphenol AF, and bisphenol S on the androgen receptor: coregulator recruitment and stimulation of potential interaction sites,” Toxicol. In Vitro 44, 287–302 (2017).
[Crossref]

A. Maćczak, M. Cyrkler, B. Bukowska, and J. Michałowicz, “Bisphenol A, bisphenol S, bisphenol F and bisphenol AF induce different oxidative stress and damage in human red blood cells (in vitro study),” Toxicol. In Vitro 41, 143–149 (2017).
[Crossref]

S. Bensaid, A. Kachenoura, N. Costet, K. Bensalah, H. Tariel, and L. Senhadji, “Noninvasive detection of bladder cancer using mid-infrared spectra classification,” Expert Syst. Appl. 89, 333–342 (2017).
[Crossref]

I. Sadiek, Q. Shi, D. W. Wallace, and G. Friedrichs, “Quantitative mid-infrared cavity ringdown detection of methyl iodide for monitoring applications,” Anal. Chem. 89, 8445–8452 (2017).
[Crossref]

C. Heath, M. Myers, and B. Pejcic, “The effect of pressure and temperature on mid-infrared sensing of dissolved hydrocarbons in water,” Anal. Chem. 89, 13391–13397 (2017).
[Crossref]

N. Shetty, G. Difford, J. Lassen, P. Løvendahl, and A. Buitenhuis, “Predicting methane emissions of lactating Danish Holstein cows using Fourier transform mid-infrared spectroscopy of milk,” J. Dairy Sci. 100, 9052–9060 (2017).
[Crossref]

C. Brown, A. P. Martin, and C. P. Grof, “The application of Fourier transform mid-infrared (FTIR) spectroscopy to identify variation in cell wall composition of Setaria italica ecotypes,” J. Integr. Agric. 16, 1256–1267 (2017).
[Crossref]

A. V. Ewing and S. G. Kazarian, “Infrared spectroscopy and spectroscopic imaging in forensic science,” Analyst 142, 257–272 (2017).
[Crossref]

2016 (12)

J. Haas and B. Mizaikoff, “Advances in mid-infrared spectroscopy for chemical analysis,” Annu. Rev. Anal. Chem. 9, 45–68 (2016).
[Crossref]

C. Hughes and M. J. Baker, “Can mid-infrared biomedical spectroscopy of cells, fluids and tissue aid improvements in cancer survival? A patient paradigm,” Analyst 141, 467–475 (2016).
[Crossref]

J. Scheuermann, M. von Edlinger, R. Weih, S. Becker, L. Nähle, M. Fischer, J. Koeth, M. Kamp, and S. Höfling, “Single-mode interband cascade laser sources for mid-infrared spectroscopic applications,” Proc. SPIE 9855, 98550G (2016).
[Crossref]

R. Lu, W.-W. Li, B. Mizaikoff, A. Katzir, Y. Raichlin, G.-P. Sheng, and H.-Q. Yu, “High-sensitivity infrared attenuated total reflectance sensors for in situ multicomponent detection of volatile organic compounds in water,” Nat. Protocols 11, 377–386 (2016).
[Crossref]

D. D. Seachrist, K. W. Bonk, S. M. Ho, G. S. Prins, A. M. Soto, and R. A. Keri, “A review of the carcinogenic potential of bisphenol A,” Reprod. Toxicol. 59, 167–182 (2016).
[Crossref]

Y. Zhang, H.-Y. Zou, P. Shi, Q. Yang, L.-J. Tang, J.-H. Jiang, H.-L. Wu, and R.-Q. Yu, “Determination of benzo [a] pyrene in cigarette mainstream smoke by using mid-infrared spectroscopy associated with a novel chemometric algorithm,” Anal. Chim. Acta 902, 43–49 (2016).
[Crossref]

C. Humphreys, A. J. Cooper, E. Barbu, B. R. Birch, and B. A. Lwaleed, “Artemisinins as potential anticancer agents: uptake detection in erythrocytes using Fourier transform infrared spectroscopy and cytotoxicity against bladder cancer cells,” J. Clin. Pathol. 69, 962–967 (2016).
[Crossref]

B. Zheng, W. Li, H. Li, L. Liu, P. Lei, X. Ge, Z. Yu, and Y. Zhou, “Separation and determination of estrogen in the water environment by high performance liquid chromatography-Fourier transform infrared spectroscopy,” Sci. Rep. 6, 32264 (2016).
[Crossref]

R. Ullah, I. Ahmad, and Y. X. Zheng, “Fourier transform infrared spectroscopy of bisphenol A,” J. Spectrosc. 2016, 2073613 (2016).
[Crossref]

J. Feng, L. Xu, G. Cui, X. Wu, W. Ma, H. Kuang, and C. Xu, “Building SERS-active heteroassemblies for ultrasensitive bisphenol A detection,” Biosens. Bioelectron. 81, 138–142 (2016).
[Crossref]

B. A. Rocha, B. R. B. da Costa, N. C. P. de Albuquerque, A. R. M. de Oliveira, J. M. O. Souza, M. Al-Tameemi, A. D. Campiglia, and F. Barbosa, “A fast method for bisphenol A and six analogues (S, F, Z, P, AF, AP) determination in urine samples based on dispersive liquid-liquid microextraction and liquid chromatography-tandem mass spectrometry,” Talanta 154, 511–519 (2016).
[Crossref]

M. J. Gillan, D. Alfè, and A. Michaelides, “Perspective: how good is DFT for water?” J. Chem. Phys. 144, 130901 (2016).
[Crossref]

2015 (11)

Y. Deceuninck, E. Bichon, P. Marchand, C.-Y. Boquien, A. Legrand, C. Boscher, J. P. Antignac, and B. Le Bizec, “Determination of bisphenol A and related substitutes/analogues in human breast milk using gas chromatography-tandem mass spectrometry,” Anal. Bioanal. Chem. 407, 2485–2497 (2015).
[Crossref]

W. Wang, K. O. Abualnaja, A. G. Asimakopoulos, A. Covaci, B. Gevao, B. Johnson-Restrepo, T. A. Kumosani, G. Malarvannan, T. B. Minh, and H.-B. Moon, “A comparative assessment of human exposure to tetrabromobisphenol A and eight bisphenols including bisphenol A via indoor dust ingestion in twelve countries,” Environ. Int. 83, 183–191 (2015).
[Crossref]

X. Ye, L.-Y. Wong, J. Kramer, X. Zhou, T. Jia, and A. M. Calafat, “Urinary concentrations of bisphenol A and three other bisphenols in convenience samples of US adults during 2000–2014,” Environ. Sci. Technol. 49, 11834–11839 (2015).
[Crossref]

N. Zehani, P. Fortgang, M. S. Lachgar, A. Baraket, M. Arab, S. V. Dzyadevych, R. Kherrat, and N. Jaffrezic-Renault, “Highly sensitive electrochemical biosensor for bisphenol A detection based on a diazonium-functionalized boron-doped diamond electrode modified with a multi-walled carbon nanotube-tyrosinase hybrid film,” Biosens. Bioelectron. 74, 830–835 (2015).
[Crossref]

E. L. Roen, Y. Wang, A. M. Calafat, S. Wang, A. Margolis, J. Herbstman, L. A. Hoepner, V. Rauh, and F. P. Perera, “Bisphenol A exposure and behavioral problems among inner city children at 7–9 years of age,” Environ. Res. 142, 739–745 (2015).
[Crossref]

D. Pan, Y. Gu, H. Lan, Y. Sun, and H. Gao, “Functional graphene-gold nano-composite fabricated electrochemical biosensor for direct and rapid detection of bisphenol A,” Anal. Chim. Acta 853, 297–302 (2015).
[Crossref]

J. Shi, Z. Jiao, S. Zheng, M. Li, J. Zhang, Y. Feng, J. Yin, and B. Shao, “Long-term effects of bisphenol AF (BPAF) on hormonal balance and genes of hypothalamus-pituitary-gonad axis and liver of zebrafish (Danio rerio), and the impact on offspring,” Chemosphere 128, 252–257 (2015).
[Crossref]

M. Lorber, A. Schecter, O. Paepke, W. Shropshire, K. Christensen, and L. Birnbaum, “Exposure assessment of adult intake of bisphenol A (BPA) with emphasis on canned food dietary exposures,” Environ. Int. 77, 55–62 (2015).
[Crossref]

A. Careghini, A. F. Mastorgio, S. Saponaro, and E. Sezenna, “Bisphenol A, nonylphenols, benzophenones, and benzotriazoles in soils, groundwater, surface water, sediments, and food: a review,” Environ. Sci. Pollut. Res. 22, 5711–5741 (2015).
[Crossref]

B. G. Botelho, N. Reis, L. S. Oliveira, and M. M. Sena, “Development and analytical validation of a screening method for simultaneous detection of five adulterants in raw milk using mid-infrared spectroscopy and PLS-DA,” Food Chem. 181, 31–37 (2015).
[Crossref]

H. Min and B.-K. Cho, “Spectroscopic techniques for nondestructive detection of fungi and mycotoxins in agricultural materials: a review,” J. Biosyst. Eng. 40, 67–77 (2015).
[Crossref]

2014 (6)

M. Razeghi and B.-M. Nguyen, “Advances in mid-infrared detection and imaging: a key issues review,” Rep. Prog. Phys. 77, 082401 (2014).
[Crossref]

M. De Marchi, V. Toffanin, M. Cassandro, and M. Penasa, “Invited review: mid-infrared spectroscopy as phenotyping tool for milk traits,” J. Dairy Sci. 97, 1171–1186 (2014).
[Crossref]

J. Peretz, L. Vrooman, W. A. Ricke, P. A. Hunt, S. Ehrlich, R. Hauser, V. Padmanabhan, H. S. Taylor, S. H. Swan, and C. A. VandeVoort, “Bisphenol A and reproductive health: update of experimental and human evidence, 2007–2013,” Environ. Health Perspect. 122, 775–786 (2014).
[Crossref]

J. Michałowicz, “Bisphenol A-sources, toxicity and biotransformation,” Environ. Toxicol. Pharmacol. 37, 738–758 (2014).
[Crossref]

R. Ullah, H. Li, and Y. Zhu, “Terahertz and FTIR spectroscopy of ‘Bisphenol A’,” J. Mol. Struct. 1059, 255–259 (2014).
[Crossref]

Y. Li, C. Yang, J. Ning, and Y. Yang, “Cloud point extraction for the determination of bisphenol A, bisphenol AF and tetrabromobisphenol A in river water samples by high-performance liquid chromatography,” Anal. Methods 6, 3285–3290 (2014).
[Crossref]

2012 (2)

V. Becerra and J. Odermatt, “Detection and quantification of traces of bisphenol A and bisphenol S in paper samples using analytical pyrolysis-GC/MS,” Analyst 137, 2250–2259 (2012).
[Crossref]

Y. Feng, J. Yin, Z. Jiao, J. Shi, M. Li, and B. Shao, “Bisphenol AF may cause testosterone reduction by directly affecting testis function in adult male rats,” Toxicol. Lett. 211, 201–209 (2012).
[Crossref]

2011 (2)

A. J. Cohen, P. Mori-Sánchez, and W. Yang, “Challenges for density functional theory,” Chem. Rev. 112, 289–320 (2011).
[Crossref]

W. Hujo and S. Grimme, “Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds,” Phys. Chem. Chem. Phys. 13, 13942–13950 (2011).
[Crossref]

2009 (1)

L. J. Mauer, A. A. Chernyshova, A. Hiatt, A. Deering, and R. Davis, “Melamine detection in infant formula powder using near- and mid-infrared spectroscopy,” J. Agric. Food Chem. 57, 3974–3980 (2009).
[Crossref]

2008 (2)

J.-Z. Ramírez, R. Vargas, and J. Garza, “The role of the linearity on the hydrogen bond in the formamide dimer: a BLYP, B3LYP, and MP2 study,” J. Mex. Chem. Soc. 52, 31–35 (2008).

S. Andrade, L. C. Gonçalves, and F. E. Jorge, “Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies,” J. Mol. Struct. 864, 20–25 (2008).
[Crossref]

2007 (1)

J. P. Merrick, D. Moran, and L. Radom, “An evaluation of harmonic vibrational frequency scale factors,” J. Phys. Chem. A 111, 11683–11700 (2007).
[Crossref]

2005 (1)

M. P. Andersson and P. Uvdal, “New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ζ basis set 6-311+ G (d, p),” J. Phys. Chem. A 109, 2937–2941 (2005).
[Crossref]

2004 (1)

J. Ireta, J. Neugebauer, and M. Scheffler, “On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality,” J. Phys. Chem. A 108, 5692–5698 (2004).
[Crossref]

Abualnaja, K. O.

W. Wang, K. O. Abualnaja, A. G. Asimakopoulos, A. Covaci, B. Gevao, B. Johnson-Restrepo, T. A. Kumosani, G. Malarvannan, T. B. Minh, and H.-B. Moon, “A comparative assessment of human exposure to tetrabromobisphenol A and eight bisphenols including bisphenol A via indoor dust ingestion in twelve countries,” Environ. Int. 83, 183–191 (2015).
[Crossref]

Adamo, C.

G. W. T. M. J. Frisch, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian 09, Revision A.01 (Gaussian, Inc., 2009).

Ahmad, I.

R. Ullah, I. Ahmad, and Y. X. Zheng, “Fourier transform infrared spectroscopy of bisphenol A,” J. Spectrosc. 2016, 2073613 (2016).
[Crossref]

Ahsan, N.

N. Ahsan, H. Ullah, W. Ullah, and S. Jahan, “Comparative effects of Bisphenol S and Bisphenol A on the development of female reproductive system in rats; a neonatal exposure study,” Chemosphere 197, 336–343 (2018).
[Crossref]

H. Ullah, A. Ambreen, N. Ahsan, and S. Jahan, “Bisphenol S induces oxidative stress and DNA damage in rat spermatozoa in vitro and disrupts daily sperm production in vivo,” Toxicol. Environ. Chem. 99, 953–965 (2017).
[Crossref]

Alfè, D.

M. J. Gillan, D. Alfè, and A. Michaelides, “Perspective: how good is DFT for water?” J. Chem. Phys. 144, 130901 (2016).
[Crossref]

Al-Tameemi, M.

B. A. Rocha, B. R. B. da Costa, N. C. P. de Albuquerque, A. R. M. de Oliveira, J. M. O. Souza, M. Al-Tameemi, A. D. Campiglia, and F. Barbosa, “A fast method for bisphenol A and six analogues (S, F, Z, P, AF, AP) determination in urine samples based on dispersive liquid-liquid microextraction and liquid chromatography-tandem mass spectrometry,” Talanta 154, 511–519 (2016).
[Crossref]

Altucci, L.

A. Bilancio, P. Bontempo, M. D. Donato, M. Conte, P. Giovannelli, L. Altucci, A. Migliaccio, and G. Castoria, “Bisphenol A induces cell cycle arrest in primary and prostate cancer cells through EGFR/ERK/p53 signaling pathway activation,” Oncotarget 8, 115620 (2017).
[Crossref]

Ambreen, A.

H. Ullah, A. Ambreen, N. Ahsan, and S. Jahan, “Bisphenol S induces oxidative stress and DNA damage in rat spermatozoa in vitro and disrupts daily sperm production in vivo,” Toxicol. Environ. Chem. 99, 953–965 (2017).
[Crossref]

Amezcua-Correa, R.

T. Heuermann, C. Gaida, M. Gebhardt, F. Stutzki, C. Jauregui, J. Antonio-Lopez, A. Schülzgen, R. Amezcua-Correa, I. Pupeza, and J. Limpert, “High-power broadband mid-IR difference-frequency generation driven by a Tm-doped fiber laser,” in Mid-Infrared Coherent Sources (Optical Society of America, 2018), paper MW1C.7.

Andersson, M. P.

M. P. Andersson and P. Uvdal, “New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ζ basis set 6-311+ G (d, p),” J. Phys. Chem. A 109, 2937–2941 (2005).
[Crossref]

Andrade, S.

S. Andrade, L. C. Gonçalves, and F. E. Jorge, “Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies,” J. Mol. Struct. 864, 20–25 (2008).
[Crossref]

Antignac, J. P.

Y. Deceuninck, E. Bichon, P. Marchand, C.-Y. Boquien, A. Legrand, C. Boscher, J. P. Antignac, and B. Le Bizec, “Determination of bisphenol A and related substitutes/analogues in human breast milk using gas chromatography-tandem mass spectrometry,” Anal. Bioanal. Chem. 407, 2485–2497 (2015).
[Crossref]

Antonio-Lopez, J.

T. Heuermann, C. Gaida, M. Gebhardt, F. Stutzki, C. Jauregui, J. Antonio-Lopez, A. Schülzgen, R. Amezcua-Correa, I. Pupeza, and J. Limpert, “High-power broadband mid-IR difference-frequency generation driven by a Tm-doped fiber laser,” in Mid-Infrared Coherent Sources (Optical Society of America, 2018), paper MW1C.7.

Arab, M.

N. Zehani, P. Fortgang, M. S. Lachgar, A. Baraket, M. Arab, S. V. Dzyadevych, R. Kherrat, and N. Jaffrezic-Renault, “Highly sensitive electrochemical biosensor for bisphenol A detection based on a diazonium-functionalized boron-doped diamond electrode modified with a multi-walled carbon nanotube-tyrosinase hybrid film,” Biosens. Bioelectron. 74, 830–835 (2015).
[Crossref]

Asimakopoulos, A. G.

W. Wang, K. O. Abualnaja, A. G. Asimakopoulos, A. Covaci, B. Gevao, B. Johnson-Restrepo, T. A. Kumosani, G. Malarvannan, T. B. Minh, and H.-B. Moon, “A comparative assessment of human exposure to tetrabromobisphenol A and eight bisphenols including bisphenol A via indoor dust ingestion in twelve countries,” Environ. Int. 83, 183–191 (2015).
[Crossref]

Auerbach, S. S.

L. Perera, Y. Li, L. A. Coons, R. Houtman, R. van Beuningen, B. Goodwin, S. S. Auerbach, and C. T. Teng, “Binding of bisphenol A, bisphenol AF, and bisphenol S on the androgen receptor: coregulator recruitment and stimulation of potential interaction sites,” Toxicol. In Vitro 44, 287–302 (2017).
[Crossref]

Baker, M. J.

C. Hughes and M. J. Baker, “Can mid-infrared biomedical spectroscopy of cells, fluids and tissue aid improvements in cancer survival? A patient paradigm,” Analyst 141, 467–475 (2016).
[Crossref]

Baraket, A.

N. Zehani, P. Fortgang, M. S. Lachgar, A. Baraket, M. Arab, S. V. Dzyadevych, R. Kherrat, and N. Jaffrezic-Renault, “Highly sensitive electrochemical biosensor for bisphenol A detection based on a diazonium-functionalized boron-doped diamond electrode modified with a multi-walled carbon nanotube-tyrosinase hybrid film,” Biosens. Bioelectron. 74, 830–835 (2015).
[Crossref]

Barbato, F.

G. Russo, F. Barbato, and L. Grumetto, “Monitoring of bisphenol A and bisphenol S in thermal paper receipts from the Italian market and estimated transdermal human intake: a pilot study,” Sci. Total Environ. 599, 68–75 (2017).
[Crossref]

Barbosa, F.

B. A. Rocha, B. R. B. da Costa, N. C. P. de Albuquerque, A. R. M. de Oliveira, J. M. O. Souza, M. Al-Tameemi, A. D. Campiglia, and F. Barbosa, “A fast method for bisphenol A and six analogues (S, F, Z, P, AF, AP) determination in urine samples based on dispersive liquid-liquid microextraction and liquid chromatography-tandem mass spectrometry,” Talanta 154, 511–519 (2016).
[Crossref]

Barbu, E.

C. Humphreys, A. J. Cooper, E. Barbu, B. R. Birch, and B. A. Lwaleed, “Artemisinins as potential anticancer agents: uptake detection in erythrocytes using Fourier transform infrared spectroscopy and cytotoxicity against bladder cancer cells,” J. Clin. Pathol. 69, 962–967 (2016).
[Crossref]

Barone, V.

G. W. T. M. J. Frisch, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian 09, Revision A.01 (Gaussian, Inc., 2009).

Bearpark, M.

G. W. T. M. J. Frisch, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian 09, Revision A.01 (Gaussian, Inc., 2009).

Becerra, V.

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H. Zhang, R. Yao, N. Wang, R. Liang, and W. Qin, “A soluble molecularly imprinted polymer-based potentiometric sensor for determination of bisphenol AF,” Anal. Chem. 90, 657–662 (2017).
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B. Zheng, W. Li, H. Li, L. Liu, P. Lei, X. Ge, Z. Yu, and Y. Zhou, “Separation and determination of estrogen in the water environment by high performance liquid chromatography-Fourier transform infrared spectroscopy,” Sci. Rep. 6, 32264 (2016).
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Zheng, S.

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R. Ullah, I. Ahmad, and Y. X. Zheng, “Fourier transform infrared spectroscopy of bisphenol A,” J. Spectrosc. 2016, 2073613 (2016).
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X. Ye, L.-Y. Wong, J. Kramer, X. Zhou, T. Jia, and A. M. Calafat, “Urinary concentrations of bisphenol A and three other bisphenols in convenience samples of US adults during 2000–2014,” Environ. Sci. Technol. 49, 11834–11839 (2015).
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Zhou, Y.

B. Zheng, W. Li, H. Li, L. Liu, P. Lei, X. Ge, Z. Yu, and Y. Zhou, “Separation and determination of estrogen in the water environment by high performance liquid chromatography-Fourier transform infrared spectroscopy,” Sci. Rep. 6, 32264 (2016).
[Crossref]

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R. Ullah, H. Li, and Y. Zhu, “Terahertz and FTIR spectroscopy of ‘Bisphenol A’,” J. Mol. Struct. 1059, 255–259 (2014).
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Y. Zhang, H.-Y. Zou, P. Shi, Q. Yang, L.-J. Tang, J.-H. Jiang, H.-L. Wu, and R.-Q. Yu, “Determination of benzo [a] pyrene in cigarette mainstream smoke by using mid-infrared spectroscopy associated with a novel chemometric algorithm,” Anal. Chim. Acta 902, 43–49 (2016).
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Supplementary Material (85)

NameDescription
» Data File 1       Experimental infrared spectra of BPA, BPS and BPAF for reproduction.
» Visualization 1       BPAF_B3LYP_425.70cm-1
» Visualization 2       BPAF_B3LYP_426.11cm-1
» Visualization 3       BPAF_B3LYP_435.65cm-1
» Visualization 4       BPAF_B3LYP_519.01cm-1
» Visualization 5       BPAF_B3LYP_534.21cm-1
» Visualization 6       BPAF_B3LYP_535.20cm-1
» Visualization 7       BPAF_B3LYP_545.17cm-1
» Visualization 8       BPAF_B3LYP_555.85cm-1
» Visualization 9       BPAF_B3LYP_570.21cm-1
» Visualization 10       BPAF_B3LYP_599.19cm-1
» Visualization 11       BPAF_B3LYP_610.32cm-1
» Visualization 12       BPAF_B3LYP_654.56cm-1
» Visualization 13       BPAF_B3LYP_656.92cm-1
» Visualization 14       BPAF_B3LYP_706.31cm-1
» Visualization 15       BPAF_B3LYP_732.18cm-1
» Visualization 16       BPAF_B3LYP_742.48cm-1
» Visualization 17       BPAF_B3LYP_747.64cm-1
» Visualization 18       BPAF_B3LYP_822.21cm-1
» Visualization 19       BPAF_B3LYP_826.51cm-1
» Visualization 20       BPAF_B3LYP_839.95cm-1
» Visualization 21       BPAF_B3LYP_844.77cm-1
» Visualization 22       BPAF_B3LYP_850.42cm-1
» Visualization 23       BPAF_B3LYP_856.38cm-1
» Visualization 24       BPAF_B3LYP_936.84cm-1
» Visualization 25       BPAF_B3LYP_944.26cm-1
» Visualization 26       BPAF_B3LYP_951.65cm-1
» Visualization 27       BPAF_B3LYP_971.39cm-1
» Visualization 28       BPAF_B3LYP_980.19cm-1
» Visualization 29       BPAF_B3LYP_1031.66cm-1
» Visualization 30       BPAF_B3LYP_1031.90cm-1
» Visualization 31       BPAF_B3LYP_1143.76 cm-1
» Visualization 32       BPAF_B3LYP_1144.27cm-1
» Visualization 33       BPAF_B3LYP_1171.69cm-1
» Visualization 34       BPAF_B3LYP_1178.33cm-1
» Visualization 35       BPAF_B3LYP_1189.63 cm-1
» Visualization 36       BPAF_B3LYP_1192.81cm-1
» Visualization 37       BPAF_B3LYP_1198.77cm-1
» Visualization 38       BPAF_B3LYP_1209.81cm-1
» Visualization 39       BPAF_B3LYP_1213.49cm-1
» Visualization 40       BPAF_B3LYP_1217.06cm-1
» Visualization 41       BPAF_B3LYP_1242.70cm-1
» Visualization 42       BPAF_B3LYP_1378.65cm-1
» Visualization 43       BPAF_B3LYP_1381.09cm-1
» Visualization 44       BPAF_B3LYP_1466.98cm-1
» Visualization 45       BPAF_B3LYP_1470.37cm-1
» Visualization 46       BPAF_B3LYP_1549.88cm-1
» Visualization 47       BPAF_B3LYP_1552.67cm-1
» Visualization 48       BPAF_B3LYP_1628.37cm-1
» Visualization 49       BPAF_B3LYP_1630.88cm-1
» Visualization 50       BPAF_B3LYP_1654.45cm-1
» Visualization 51       BPAF_B3LYP_1655.33cm-1
» Visualization 52       BPAF_B3LYP_3829.25cm-1
» Visualization 53       BPAF_B3LYP_3830.09cm-1
» Visualization 54       BPA_Experimental_551cm-1
» Visualization 55       BPS_Experimental_548cm-1.
» Visualization 56       BPAF_Experimental_546cm-1
» Visualization 57       BPA_Experimental_563cm-1
» Visualization 58       BPS_Experimental_557cm-1.
» Visualization 59       BPAF_Experimental_557cm-1
» Visualization 60       BPA_Experimental_827cm-1
» Visualization 61       BPS_Experimental_837cm-1.
» Visualization 62       BPAF_Experimental_829cm-1
» Visualization 63       BPAF_Experimental_821cm-1
» Visualization 64       BPA_Experimental_1012cm-1
» Visualization 65       BPS_Experimental_1009cm-1.
» Visualization 66       BPAF_Experimental_1018cm-1
» Visualization 67       BPA_Experimental_1101cm-1
» Visualization 68       BPS_Experimental_1103cm-1.
» Visualization 69       BPA_Experimental_1176cm-1
» Visualization 70       BPS_Experimental_1176cm-1.
» Visualization 71       BPAF_Experimental_1172cm-1
» Visualization 72       BPA_Experimental_1508cm-1
» Visualization 73       BPS_Experimental_1498cm-1.
» Visualization 74       BPAF_Experimental_1518cm-1
» Visualization 75       BPA_Experimental_1599cm-1
» Visualization 76       BPS_Experimental_1585cm-1.
» Visualization 77       BPAF_Experimental_1601cm-1
» Visualization 78       BPA_Experimental_1612cm-1
» Visualization 79       BPS_Experimental_1603cm-1.
» Visualization 80       BPAF_Experimental_1616cm-1.
» Visualization 81       BPA_Experimental_3348cm-1
» Visualization 82       BPS_Experimental_3373cm-1.
» Visualization 83       BPS_Experimental_3410cm-1.
» Visualization 84       BPAF_Experimental_Broadband [O-H stretching vibrations] Broadband around 3400cm-1.

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Figures (8)

Fig. 1.
Fig. 1. Bisphenol AF molecule along with label numbers.
Fig. 2.
Fig. 2. Experimental and calculated (B3LYP) infrared spectra of Bisphenol AF in the range of 28004000  cm1 dominated by C-H and O-H stretching vibrations. Consult Table 1 for details. Frequency values are rounded to whole numbers.
Fig. 3.
Fig. 3. Experimental and calculated (B3LYP) infrared spectra of Bisphenol AF in the range of 11001700  cm1. An asterisk (*) indicates that multiple peaks are hidden under or around that peak. Consult Table 1 for details. Frequency values are represented as whole numbers.
Fig. 4.
Fig. 4. Experimental and calculated (B3LYP) infrared spectra of Bisphenol AF in the range of 4001100  cm1. An asterisk (*) indicates that multiple peaks are hidden under or around that peak. Consult Table 1 for details. Frequency values are represented as whole numbers.
Fig. 5.
Fig. 5. PCA of BPA, BPS, and BPAF along with mid-infrared spectra (400–1700) of BPA for reference. Connecting regions are spotted. Frequency values are provided in Table 2.
Fig. 6.
Fig. 6. PCA of BPA, BPS, and BPAF along with mid-infrared spectra (2800–4000) of BPA for reference. Connecting regions are spotted. Frequency values are provided in Table 2.
Fig. 7.
Fig. 7. Comparison of infrared spectra of BPA, BPS, and BPAF (4001700  cm1) with the connecting frequency bands spotted as per PCA. Frequency values are provided in Table 2. Spectra of BPA and BPAF are offset for clarity. Data File 1.
Fig. 8.
Fig. 8. Comparison of infrared spectra of BPA, BPS, and BPAF (28004000  cm1) with the connecting frequency bands spotted as per PCA. Frequency values are provided in Table 2. Spectra of BPA and BPAF are offset for clarity. Data File 1.

Tables (2)

Tables Icon

Table 1. List of All the Detected Experimental and Assigned Calculated Infrared Frequencies of Bisphenol AF with PED Analysisa

Tables Icon

Table 2. Selected Molecular Oscillations of BPA, BPS, and BPAF by PCAa

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