Multivariate Characterisation as a Method for Selection of Simulants for CW211 Agents

摘要

A computer-assisted strategy for selecting suitable CW agent simulant candidates211u001eis described. The strategy is based on principal component analysis (PCA) of 211u001esimulant candidate properties, experimental as well as calculated. In the present 211u001estudy, twelve trialkyl phosphonoacetates, (R'O)2P(O)CH2C(O)OR', were selected as 211u001epotential simulants for the CW agent VX. A three-component model accounts for 76% 211u001eof the variation in a set of 29 variable descriptors for the twelve compounds. An 211u001eattempt was also made to include VX in a model together with the simulant 211u001ecandidates using 12 variables describing global effects related to the properties 211u001ethe authors wanted to simulate. This gave a two-component model explaining 68% of 211u001ethe variance. From the model, it can be seen that the trialkylphosphonoacetates 211u001ebest simulate water solubility. This property is strongly linked to the size of 211u001ethe alkyl R' groups.