Organophosphorus simulations

Model compounds (simulants) are often used to estimate the reactivity of organophosphorus pesticides and warfare agents toward potential remediation technologies because of their availability and ease of handling [5-18]. The structures of select organophosphorus pesticides, chemical warfare agents, and model compounds (simulants) are presented in Fig. 1. 

Gratzel et al. demonstrated a wide variety of organophosphorus pesticides, including paraoxon, parathion, and malathion, which possess aromatic side chains and/or sulfur atoms can be totally decomposed into carbon dioxide and the corresponding mineral acids by irradiation in a solar simulator in the presence of anatase TiO2 suspensions [41]. The balanced equation based on carbon dioxide evolution for the mineralization of parathion is represented by Eq. (6) ... 

The basic experimental studies of the interactions between organophosphorus compounds and metal oxide surfaces have been carried out intensively during the last several years. Metal oxides, such as MgO, AI2O3, FeO, CaO, Ti02 a-Fe203, ZnO, and WO3, are currently under consideration as destructive adsorbents for the decontamination of chemical warfare agents [46, 47], For example, several studies have addressed adsorption of dimethyl methylphosphonate (DMMP) (a widely used model compound for the simulation of interactions of phosphate esters with a surface) on the surface of these metal oxides [48-60], In most of these works, the authors have observed that, at first, DMMP is adsorbed molecularly via hydrogen... 

Many pesticides and chemical warfare agents are organophosphorus based compounds which are potent cholinesterase inhibitors. They are structurally related, and undergo similar reactions. Diisopropylmethyl phosphonate (DIMP) and dimethylmethyl phosphonate (DMMP) have been used as simulants because of their relatively low... 

Positive gas phase ion chemistry governs the reactions of nerve agents or simulants such as DMMP (dimethyl methyl phosphonate) in the IMS ionization source. The main reaction pathway between the reactant ion that is a protonated dimer of the dopant R2H+(H20) [where R could be acetone (CH3)2CO] by an organophosphorus molecule G involves displacement of an R molecule by G to form a heterogeneous proton-bound dimer GRH+(H20) i (Equation 13.1). 

Lei, C. H., M. M. Valenta, K. P. Saripalli, E. J. Ackerman, 2007. Biosensing paraoxon in simulated environmental samples by immobilized organophosphorus hydrolase in functionalized mesoporous silica. J Environ Quality 36 233-38. 

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