Theoretical analysis of hydrolysis of polydimethylsiloxane (PDMS)

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Abstract
Silicones (polydimethylsiloxane, PDMS) are the materials currently used in most breast implants. ICP and FTIR analysis of the tissue capsule around aged breast implants and in vitro models show that Si‐containing material is leaking from the PDMS implants. In this study, the hydrolysis of PDMS has been theoretically modeled using a semi‐empirical quantum mechanical method called AM1. The activation barrier for removing a methanol monomer was found to be +82 Kcal/mol while the removal of a methane monomer was +41 Kcal/mol. Using the same AM1 method, hydrolysis of the ≃Si\‐O\‐Si≃ bond also has been modeled for pentasilicic acid and, in this study, for 1,1,3,3,‐tetramethyldisiloxane‐1,3‐diol. The barrier to the removal of a silicon‐containing tetrahedron for both studies was found to be +27 Kcal/mol. This is approximately one and a half times smaller than the energy of that needed to remove a methyl group. The pentacoordinated silicon‐activated transition state for hydrolysis of PDMS may provide an energetically favorable pathway for development of a surface that will enhance chemisorption of charged protein molecules, and such a pathway may show up in NMR studies of the hydrolysis of PDMS. © 1997 John Wiley & Sons, Inc.

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