Reaction mechanisms for dithiothreitol as a measure of particulate matter induced oxidative potential activity by density functional theory

Yiling Bei; Qingyang Liu

Korean Journal of Chemical Engineering, Vol.31, No.7, 1115-1119, July, 2014

DOI10.1007/s11814-014-0131-2 Export Citation

Reaction mechanisms for dithiothreitol as a measure of particulate matter induced oxidative potential activity by density functional theory

Yiling Bei, and Qingyang Liu^{1, †}

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
¹Beijing Center for Physical and Chemical Analysis, Beijing 100089, China

E-mail:

The measurement of particulate matter induced oxidative potential activity by dithiothreitol (DTT) as an alternative quantitative method has been of recent interest. The mechanism of this process is not well understood. Proposed mechanisms often involve formation of the hydrogen peroxide as the final step. Evidence suggests that this may not be the dominant route. We applied computational methods to determine a possible alternative mechanism in the presence of .OH radical production. An energetically favored mechanism was found for DTT-chemical reactivity reaction which is consistent with previously reported experimental results.

Keywords:Particulate Matter;Dithiothreitol;Oxidative Potential Activity;Density Functional Theory

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[1] Arhami M, Minguillon MC, Polidori A, Schauer JJ, Delfino RJ, Sioutas C, Indoor Air, 20, 17 (2010)

[2] Baumgartner J, Schauer JJ, Ezzati M, Lu L, Cheng C, Patz JA, Environ. Health Persp., 119, 1390 (2011)

[3] Lewtas J, Mutat. Res., 636, 95 (2007)

[4] Cho AK, Sioutas C, Miguel AH, Kumagai Y, Schmitz DA, Singh M, Eiguren-Fernandez A, Froines JR, Environ. Res., 99, 40 (2005)

[5] Ntziachristos L, Froines JR, Cho AK, Sioutas C, Part. Fibre Toxicol., 4, 5 (2007)

[6] Sacks JD, Stanek LW, Luben TJ, Johns DO, Buckley BJ, Brown JS, Ross M, Environ. Health Persp., 119, 446 (2011)

[7] Park YJ, Lim LJ, Song H, Environ. Eng. Res., 18, 139 (2013)

[8] Charrier JG, Anastasio C, Atmos. Chem. Phys., 12, 9321 (2012)

[9] Lin P, Yu JZ, Environ. Sci. Technol., 45, 10362 (2011)

[10] McWhinney RD, Badali K, Liggio J, Li SM, Abbatt JP, Environ. Sci. Technol., 47, 3362 (2013)

[11] Verma V, Rico-Martinez R, Kotra N, King L, Liu J, Snell TW, Weber RJ, Environ. Sci. Technol., 46, 11384 (2012)

[12] Kam W, Ning Z, Shafer MM, Schauer JJ, Sioutas C, Environ. Sci. Technol., 45, 6769 (2011)

[13] Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Mennucci B, eds, Gaussian Inc., Pittsburgh, PA (2003)

[14] Stoiber TL, Shafer MM, Armstrong DE, Environ. Toxicol., 28, 516 (2013)

[15] Li Y, Zhu T, Zhao JC, Xu BY, Environ. Sci. Technol., 46, 10302 (2012)

[16] Kelly MA, Hebert VY, Thibeaux TM, Orchard MA, Hasan F, Cormier SA, Thevenot PT, Lomnicki SM, Varner KJ, Dellinger B, Latimer BM, Dugas TR, Chem. Res. Toxicol., 26, 1862 (2013)