An investigation of the mechanism of flux across polydimethylsiloxane membranes by use of quantitative structure-permeability relationships
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Cronin, MTD
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Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, EnglandLiverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England
Cronin, MTD
[1
]
Dearden, JC
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Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, EnglandLiverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England
Dearden, JC
[1
]
Gupta, R
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Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, EnglandLiverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England
Gupta, R
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]
Moss, GP
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Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, EnglandLiverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England
Moss, GP
[1
]
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[1] Liverpool John Moores Univ, Sch Pharm & Chem, Liverpool L3 3AF, Merseyside, England
Quantitative structure-permeability relationships (QSPRs) based on readily calculated parameters have been developed to study penetration across a polydimethylsiloxane membrane. Maximum steady-state flux values for 256 compounds through a polydimethylsiloxane membrane were taken from previous studies. Forty-three physicochemical parameters were calculated for each compound and their significance to flux determined. Removal of fourteen outliers enabled derivation of a significant three-parameter QSPR based on the number of hydrogen-bond acceptor and donor groups and sixth-order path molecular connectivity, Models based on parameters important for penetration across human skin (log P and molecular weight) were comparatively poor. This model suggests that the mechanism of flux across a polydimethylsiloxane membrane is based mainly on hydrogen-bonding effects; as such it occurs via a mechanism of action different from that of penetration of the skin in man.