Soman simulator

Figure 1 Structures of chemical warfare agents (sarin and soman), simulants (dimethyl methylphosphonate and diisoproyl fluorophosphate), and pesticides (paratliion and diazinon).

Wolthuis, O.L., Vanwersch, R.A., Van Helden, H.P. (1986). Residual behavioral incapacitation after therapy of soman intoxication the effect of a soman simulator. Neurobehav. Toxicol. Teratol. 8 127-30. 

Benschop HP, Bijleveld EC, de Jong LPA et al. (1987). Toxicokinetics of the four stereoisomers of the nerve agent soman in atropinized rats - influence of a soman simulator. Toxicol Appl Pharmacol, 90, 490-500. 

Of particular interest is the study of the biological mechanisms associated with enzyme stereoselectivity and enantioselectivity. For example, MD simulations have been successful in explaining the different affinities of trypsin and acetylcholinesterase to the diastereomers of soman inhibitors [154] and the ability of subtilisin Carlsberg and a-chymotrypsin to discriminate between R-and S- configurations of chiral aldehyde inhibitors [155, 156]. 

The rotational spectra of the four CWA simulants are shown in Figure 2. The upper two panels show the rotational spectmm of pinacolone (PC) and pinacolyl alcohol (PCA), respectively and are precursors to the nerve agent soman. The rotational constants, distortion terms, and dipole moment components (determined by ab initio calculations ) have been reported elsewhere. The rotational constants and projection of the permanent dipole moment onto the inertial axes are reported in Table 1. 

Wolthuis, O.L., Benschop, H.P., and Berends, F., Persistence of the anticholinesterase soman in rats antagonism with a non-toxic simulator of this organophosphate, Eur. J. Pharmacol., 69, 379, 1981. 

Reifenrath et al. [172] evaluated diethyl malo-nate as a simulant for the CWA, soman [172]. They suggested that decontamination of soman, at least on guinea pig skin, might be related to the pressure of the water jet in removing the contaminated outer layer of the SC [172]. 

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