Modeling food matrix effects on chemical reactivity: Challenges and perspectives

References

• Biswa Nath Das, Y.-W. K. and Keum, Young-Sam (2013). Mechanisms of Nrf2/Keap1-dependent phase II cytoprotective and detoxifying gene expression and potential cellular targets of chemopreventive isothiocyanates. Oxid. Med. Cell Longev. 2013:1–7.
   Google Scholar
• Blum, L. (1975). Mean spherical model for asymmetric electrolytes. Mol. Phys. 30:1529–1535.
   Web of Science ®Google Scholar
• Burdurlu, H. S., Koca, N. and Karadeniz, F. (2006). Degradation of vitamin C in citrus juice concentrates during storage. J. Food Eng. 74:211–216.
   Web of Science ®Google Scholar
• Burow, M., Markert, J., Gershenzon, J. and Wittstock, U. (2006). Comparative biochemical characterization of nitrile-forming proteins from plants and insects that alter myrosinase-catalysed hydrolysis of glucosinolates. Febs J. 273:2432–2446.
   PubMed Web of Science ®Google Scholar
• Capuano, E. and van Ruth, S. M. (2012). QA: Fraud control for foods and other biomaterials by product fingerprinting. In: Latest Research into Quality Control, pp. 111–148. Akyar, I., Ed. INTECH Open Access Publisher.
   Google Scholar
• Carelli, A. A., Crapiste, G. H. and Lozano, J. E. (1991). Activity coefficients of aroma compounds in model solutions simulating apple juice. J. Agric. Food Chem. 39:1636–1640.
   Web of Science ®Google Scholar
• Cheng, T., Zhao, Y., Li, X., Lin, F., Xu, Y., Zhang, X., Li, Y., Wang, R. and Lai, L. (2007). Computation of octanol-water partition coefficients by guiding an additive model with knowledge. J. Chem. Inf. Model. 47:2140–2148.
   PubMed Web of Science ®Google Scholar
• Choi, Y. (1986). Effects of temperature and composition on the thermal properties of foods. In: Food Engineering and Process Applications, Vol. 1, Transport Phenomena, pp. 93–101 Elsevier App. Sci. Pub, London, New York.
   Google Scholar
• Costa-Corredor, A., Pakowski, Z., Lenczewski, T. and Gou, P. (2010). Simulation of simultaneous water and salt diffusion in dry fermented sausages by the Stefan-Maxwell equation. J. Food Eng. 97:311–318.
   Web of Science ®Google Scholar
• Cozzolino, D. (2014). An overview of the use of infrared spectroscopy and chemometrics in authenticity and traceability of cereals. Food Res. Int. 60:262–265.
   Web of Science ®Google Scholar
• Dale, L. M., Thewis, A., Boudry, C., Rotar, I., Dardenne, P., Baeten, V. and Pierna, J. A. F. (2013). Hyperspectral imaging applications in agriculture and agro-food product quality and safety control: A review. Appl. Spectrosc. Rev. 48:142–159.
   Web of Science ®Google Scholar
• Dekker, M., Hennig, K. and Verkerk, R. (2009). Differences in thermal stability of glucosinolates in five brassica vegetables. Czech J. Food Sci. 27:S85–S88.
   Web of Science ®Google Scholar
• Ellis, D. I., Broadhurst, D. and Goodacre, R. (2004). Rapid and quantitative detection of the microbial spoilage of beef by Fourier transform infrared spectroscopy and machine learning. Anal. Chim. Acta. 514:193–201.
   Web of Science ®Google Scholar
• Ellis, R. J. (2001). Macromolecular crowding: Obvious but underappreciated. Trends Biochem. Sci. 26:597–604.
   PubMed Web of Science ®Google Scholar
• Fahey, J. W., Zalcmann, A. T. and Talalay, P. (2001). The chemical diversity and distribution of glucosinolates and isothiocyanates among plants. Phytochemistry 56:5–51.
   PubMed Web of Science ®Google Scholar
• Fredenslund, A., Jones, R. L. and Prausnitz, J. M. (1975). Group‐contribution estimation of activity coefficients in nonideal liquid mixtures. AIChE J. 21:1086–1099.
   Web of Science ®Google Scholar
• Gao, R., van Halsema, F. E. D., Temminghoff, E. J. M., van Leeuwen, H. P., van Valenberg, H. J. F., Eisner, M. D., Giesbers, M. and van Boekel, M. A. J. S. (2010a). Modelling ion composition in simulated milk ultrafiltrate (SMUF). I: Influence of calcium phosphate precipitation. Food Chem. 122:700–709.
   Web of Science ®Google Scholar
• Gao, R., van Halsema, F. E. D., Temminghoff, E. J. M., van Leeuwen, H. P., van Valenberg, H. J. F., Eisner, M. D. and van Boekel, M. A. J. S. (2010b). Modelling ion composition in simulated milk ultrafiltrate (SMUF) II. Influence of pH, ionic strength and polyphosphates. Food Chem. 122:710–715.
   Web of Science ®Google Scholar
• Giambanelli, E., Verkerk, R., D’Antuono, L. F. and Oliviero, T. (2016). The kinetic of key phytochemical compounds of non-heading and heading leafy Brassica oleracea landraces as affected by traditional cooking methods. J. Sci. Food Agr. 96:4772–4784.
   PubMed Web of Science ®Google Scholar
• Giambanelli, E., Verkerk, R., Fogliano, V., Capuano, E., D’Antuono, L. F. and Oliviero, T. (2015). Broccoli glucosinolate degradation is reduced performing thermal treatment in binary systems with other food ingredients. Rsc Adv. 5:66894–66900.
   Web of Science ®Google Scholar
• Giannakourou, M. C. and Taoukis, P. S. (2003). Kinetic modelling of vitamin C loss in frozen green vegetables under variable storage conditions. Food Chem. 83:33–41.
   Web of Science ®Google Scholar
• Grauwet, T., Vervoort, L., Colle, I., Van Loey, A. and Hendrickx, M. (2014). From fingerprinting to kinetics in evaluating food quality changes. Trends Biotechnol. 32:125–131.
   PubMed Web of Science ®Google Scholar
• Hanschen, F. S., Bauer, A., Mewis, I., Keil, C., Schreiner, M., Rohn, S. and Kroh, L. W. (2012). Thermally induced degradation of aliphatic glucosinolates: identification of intermediary breakdown products and proposed degradation pathways. J. Agric. Food Chem. 60:9890–9899.
   PubMed Web of Science ®Google Scholar
• Hanschen, F. S., Klopsch, R., Oliviero, T., Schreiner, M., Verkerk, R. and Dekker, M. (2017). Optimizing isothiocyanate formation during enzymatic glucosinolate breakdown by adjusting pH value, temperature and dilution in Brassica vegetables and Arabidopsis thaliana. Sci. Rep. 7:40807.
   PubMed Web of Science ®Google Scholar
• Held, C. and Sadowski, G. (2016). Thermodynamics of Bioreactions. Annu. Rev. Chem. Biomol. Eng. 7:395–414.
   PubMed Web of Science ®Google Scholar
• Hennig, K., de Vos, R. C. H., Maliepaard, C., Dekker, M., Verkerk, R. and Bonnema, G. (2014). A metabolomics approach to identify factors influencing glucosinolate thermal degradation rates in Brassica vegetables. Food Chem. 155:287–297.
   PubMed Web of Science ®Google Scholar
• Hennig, K., Verkerk, R., Bonnema, G. and Dekker, M. (2012). Rapid estimation of glucosinolate thermal degradation rate constants in leaves of chinese kale and broccoli (Brassica oleracea) in two seasons. J. Agric. Food Chem. 60:7859–7865.
   PubMed Web of Science ®Google Scholar
• Hennig, K., Verkerk, R., Dekker, M. and Bonnema, G. (2013). Quantitative trait loci analysis of non-enzymatic glucosinolate degradation rates in Brassica oleracea during food processing. Theor. Appl. Genet. 126:2323–2334.
   PubMed Web of Science ®Google Scholar
• Hiwilepo-van Hal, P., Bosschaart, C., van Twisk, C., Verkerk, R. and Dekker, M. (2012). Kinetics of thermal degradation of vitamin C in marula fruit (Sclerocarya birrea subsp caffra) as compared to other selected tropical fruits. LWT - Food Sci. Technol. 49:188–191.
   Web of Science ®Google Scholar
• Hoffmann, P., Held, C., Maskow, T. and Sadowski, G. (2014). A thermodynamic investigation of the glucose-6-phosphate isomerization. Biophys. Chem. 195:22–31.
   PubMed Web of Science ®Google Scholar
• Hoffmann, P., Voges, M., Held, C. and Sadowski, G. (2013). The role of activity coefficients in bioreaction equilibria: thermodynamics of methyl ferulate hydrolysis. Biophys. Chem. 173-174:21–30.
   PubMed Web of Science ®Google Scholar
• Hückel, E. (1924). Zur theorie der elektrolyte. In: Ergebnisse Der Exakten Naturwissenschaften, pp. 199–276. Springer, Berlin, Heidelberg, Berlin, Heidelberg.
   Google Scholar
• Jin, X., Oliviero, T., van der Sman, R. G. M., Verkerk, R., Dekker, M. and van Boxtel, A. J. B. (2014). Impact of different drying trajectories on degradation of nutritional compounds in broccoli (Brassica oleracea var. italica). LWT Food Sci. Technol. 59:189–195.
   Web of Science ®Google Scholar
• Jin, X., Oliviero, T., van der Sman, R. G. M., Verkerk, R., Dekker, M. and van Boxtel, A. J. B. (2014). Impact of different drying trajectories on degradation of nutritional compounds in broccoli (Brassica oleracea var. italica). LWT Food Sci. Technol. 59:189–195.
   Web of Science ®Google Scholar
• Karim, O. R. and Adebowale, A. A. (2009). A dynamic method for kinetic model of ascorbic acid degradation during air dehydration of pretreated pineapple slices. Int. Food Res. J. 16:555–560.
   Google Scholar
• Kebede, B. T., Grauwet, T., Tabilo-Munizaga, G., Palmers, S., Vervoort, L., Hendrickx, M. and Van Loey, A. (2013). Headspace components that discriminate between thermal and high pressure high temperature treated green vegetables: Identification and linkage to possible process-induced chemical changes. Food Chem. 141:1603–1613.
   PubMed Web of Science ®Google Scholar
• Klamt, A. (1995). Conductor-like screening model for real solvents - a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 99:2224–2235.
   Web of Science ®Google Scholar
• Klamt, A. (2005). COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design. Elsevier, Amsterdam.
   Google Scholar
• Klamt, A., Eckert, F., Diedenhofen, M. and Beck, M. E. (2003). First principles calculations of aqueous p K a values for organic and inorganic acids using COSMO− RS reveal an inconsistency in the slope of the p K a scale. J. Phys. Chem. A. 107:9380–9386.
   PubMed Web of Science ®Google Scholar
• Klamt, A., Eckert, F. and Arlt, W. (2010). COSMO-RS: An alternative to simulation for calculating thermodynamic properties of liquid mixtures. Annu. Rev. Chem. Biomol. Eng. 1:101–122.
   PubMed Web of Science ®Google Scholar
• Klamt, A., Eckert, F., Hornig, M., Beck, M. E. and Bürger, T. (2002). Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS. J. Comput. Chem. 23:275–281.
   PubMed Web of Science ®Google Scholar
• Klamt, A., Jonas, V., Burger, T. and Lohrenz, J. C. W. (1998). Refinement and parametrization of COSMO-RS. J. Phys. Chem.A. 102:5074–5085.
   Web of Science ®Google Scholar
• Klamt, A. and Schuurmann, G. (1993). Cosmo - a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. II:799–805. doi:10.1039/P29930000799
   Google Scholar
• Laing, B. M., Schlueter, D. L. and Labuza, T. P. (1978). Degradation kinetics of ascorbic acid at high temperature and water activity. J. Food Sci. 43:1440–1443.
   Web of Science ®Google Scholar
• Lakshmi, T. S. and Nandi, P. K. (1976). Effects of sugar solutions on the activity coefficients of aromatic amino acids and their N-acetyl ethyl esters. J. Phys. Chem. 80:249–252.
   Web of Science ®Google Scholar
• Lin, S. T. and Sandler, S. I. (2002). A priori phase equilibrium prediction from a segment contribution solvation model. Ind. Eng. Chem. Res. 41:899–913.
   Web of Science ®Google Scholar
• Manzocco, L. and Nicoli, M. C. (2012). Macromolecular crowding affects protein photosensitivity: The case of egg white immunoreactivity. Food Chem. 132:982–988.
   Web of Science ®Google Scholar
• Manzocco, L. and Nicoli, M. C. (2015). Self Crowding as a Determinant of egg white Photostability. Food Biophys. 10:155–161.
   Web of Science ®Google Scholar
• Miller, P. E. and Snyder, D., (2012). Phytochemicals and cancer risk: A review of the epidemiological evidence. Nutr. Clin. Pract. 27:599–612.
   PubMed Web of Science ®Google Scholar
• Minton, A. P. and Wilf, J. (1981). Effect of macromolecular crowding upon the structure and function of an enzyme - glyceraldehyde-3-phosphate dehydrogenase. Biochemistry 20:4821–4826.
   PubMed Web of Science ®Google Scholar
• Mishkin, M., Saguy, I. and Karel, M. (1984). Optimization of nutrient retention during processing - ascorbic-acid in potato dehydration. J. Food Sci. 49:1262–1266.
   Web of Science ®Google Scholar
• 7Molnár, L., Keserű, G. M., Papp, Á., Gulyás, Z. and Darvas, F. (2004). A neural network based prediction of octanol–water partition coefficients using atomic5 fragmental descriptors. Bioorg. Med. Chem. Lett. 14:851–853.
   PubMed Web of Science ®Google Scholar
• Nicolaou, N. and Goodacre, R. (2008). Rapid and quantitative detection of the microbial spoilage in milk using Fourier transform infrared spectroscopy and chemometrics. Analyst 133:1424–1431.
   PubMed Web of Science ®Google Scholar
• Nunes, C. A. (2014). Vibrational spectroscopy and chemometrics to assess authenticity, adulteration and intrinsic quality parameters of edible oils and fats. Food Res. Int. 60:255–261.
   Web of Science ®Google Scholar
• Oliviero, T., Verkerk, R. and Dekker, M. (2012). Effect of water content and temperature on glucosinolate degradation kinetics in broccoli (Brassica oleracea var. italica). Food Chem. 132:2037–2045.
   Web of Science ®Google Scholar
• Oliviero, T., Verkerk, R., Van Boekel, M. A. J. S. and Dekker, M. (2014). Effect of water content and temperature on inactivation kinetics of myrosinase in broccoli (Brassica oleracea var. italica). Food Chem. 163:197–201.
   PubMed Web of Science ®Google Scholar
• Ozkan, M., Kirca, A. and Cemeroglu, B. (2004). Effects of hydrogen peroxide on the stability of ascorbic acid during storage in various fruit juices. Food Chem. 88:591–597.
   Web of Science ®Google Scholar
• Payne, M. R. and Morison, K. R. (1999). A multi-component approach to salt and water diffusion in cheese. Int. Dairy J. 9:887–894.
   Web of Science ®Google Scholar
• Peleg, M., Normand, M. D., Dixon, W. R. and Goulette, T. R. (2016). Modeling the degradation kinetics of ascorbic acid. Crit. Rev. Food Sci. Nutr. https://doi.org/10.1080/10408398.2016.1264360.
   PubMed Web of Science ®Google Scholar
• Perusko, M., Al-Hanish, A., Velickovic, T. C. and Stanic-Vucinic, D. (2015). Macromolecular crowding conditions enhance glycation and oxidation of whey proteins in ultrasound-induced Maillard reaction. Food Chem. 177:248–257.
   PubMed Web of Science ®Google Scholar
• Romsted, L. S. and Bravo-Diaz, C. (2013). Modeling chemical reactivity in emulsions. Curr. Opin. Colloid Interface Sci. 18:3–14.
   Web of Science ®Google Scholar
• Sahin, S. and Sumnu, S. G. (2006). Thermal Properties of Foods. In: Physical Properties of Foods, pp. 107–155. Springer, New York.
   Google Scholar
• Sancho, M. F., Rao, M. A. and Downing, D. L. (1997). Infinite dilution activity coefficients of apple juice aroma compounds. J. Food Eng. 34:145–158.
   Web of Science ®Google Scholar
• Sasahara, K., McPhie, P. and Minton, A. P. (2003). Effect of dextran on protein stability and conformation attributed to macromolecular crowding. J. Mol. Biol. 326:1227–1237.
   PubMed Web of Science ®Google Scholar
• Savage, J. J. and Wood, R. H. (1976). Enthalpy of dilution of aqueous mixtures of amides, sugars, urea, ethylene glycol, and pentaerythritol at 25°C: Enthalpy of interaction of the hydrocarbon, amide, and hydroxyl functional groups in dilute aqueous solutions. J. Solution Chem. 5:733–750.
   Web of Science ®Google Scholar
• Schoeman, L., Williams, P., du Plessis, A. and Manley, M. (2016). X-ray micro-computed tomography (μCT) for non-destructive characterisation of food microstructure. Trends Food Sci. Technol. 47:10–24.
   Web of Science ®Google Scholar
• Slimestad, R., Fossen, T. and Vagen, I. M. (2007). Onions: a source of unique dietary flavonoids. J. Agric. Food Chem. 55:10067–10080.
   PubMed Web of Science ®Google Scholar
• Steinmetz, K. A. and Potter, J. D., (1996). Vegetables, fruit and cancer prevention: a review. J. Am. Diet Assoc. 96:1027–1039.
   PubMed Web of Science ®Google Scholar
• Stešková, A., Morochovičová, M. and Lešková, E. (2006). Vitamin C degradation during storage of fortified foods. J. Food Nutr. Res. 45:55–61.
   Web of Science ®Google Scholar
• Traka, M. and Mithen, R. (2009). Glucosinolates, isothiocyanates and human health. Phytochem. Rev. 8:269–282.
   Web of Science ®Google Scholar
• Troise, A. D., Berton-Carabin, C. C. and Fogliano, V. (2016). Amadori products formation in emulsified systems. Food Chem. 199:51–58.
   PubMed Web of Science ®Google Scholar
• Uddin, M. S., Hawlader, M. N. A. and Zhou, L. W. (2001). Kinetics of ascorbic acid degradation in dried kiwifruits during storage. Drying Technol. 19:437–446.
   Web of Science ®Google Scholar
• Van Boekel, M. A. (2008). Kinetic Modeling of Reactions In Foods. CRC press, Boca Raton, FL.
   Google Scholar
• Vervoort, L., Grauwet, T., Kebede, B. T., Van der Plancken, I., Timmermans, R., Hendrickx, M. and Van Loey, A. (2012). Headspace fingerprinting as an untargeted approach to compare novel and traditional processing technologies: A case-study on orange juice pasteurisation. Food Chem. 134:2303–2312.
   PubMed Web of Science ®Google Scholar
• Vervoort, L., Grauwet, T., Njoroge, D. M., Van der Plancken, I., Matser, A., Hendrickx, M. and Van Loey, A. (2013). Comparing thermal and high pressure processing of carrots at different processing intensities by headspace fingerprinting. Innov. Food Sci. Emerg. Technol. 18:31–42.
   Web of Science ®Google Scholar
• Wedzicha, B. L. and Goddard, S. J. (1991). The state of sulphur dioxide at high concentration and low water activity. Food Chem. 40:119–136.
   Web of Science ®Google Scholar
• Wedzicha, B. L. and Rumbelow, S. J. (1981). The reaction of an azo food dye with hydrogen sulphite ions. J. Sci. Food Agr. 32:699–704.
   Web of Science ®Google Scholar
• Wedzicha, B. L. and Zeb, A. (1990). Catalysis of the reaction between sorbic acid and thiols by surfactants. Int. J. Food Sci. Tech. 25:168–179.
   Web of Science ®Google Scholar
• Wedzicha, B. L. and Zeb, A. (1991). Catalysis of the sorbic acid–thiol reaction by bovine serum albumin. Int. J. Food Sci. Tech. 26:381–384.
   Web of Science ®Google Scholar
• Weng, J. Y., Qi, J. R., Yin, S. W., Wang, J. M., Guo, J., Feng, J. L., Liu, Q. R., Zhu, J. H. and Yang, X. Q. (2016). Fractionation and characterization of soy beta-conglycinin-dextran conjugates via macromolecular crowding environment and dry heating. Food Chem. 196:1264–1271.
   PubMed Web of Science ®Google Scholar
• Zhou, H. X., Rivas, G. and Minton, A. P. (2008). Macromolecular crowding and confinement: biochemical, biophysical, and potential physiological consequences. Annu. Rev. Biophys. 37:375–397.
   PubMed Web of Science ®Google Scholar