NDLI: Oligomeric models for estimation of polydimethylsiloxane–water partition ratios with COSMO-RS theory: impact of the combinatorial term on absolute error

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Inside back cover

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Environmental Science: Processes & Impacts Vol - 19 Issue - 2

Environmental Science: Processes & Impacts Vol - 19 Issue - 1

Environmental Science: Processes & Impacts Vol -18

Oligomeric models for estimation of polydimethylsiloxane–water partition ratios with COSMO-RS theory: impact of the combinatorial term on absolute error

Content Provider	Royal Society of Chemistry (RSC)
Author	Parnis, J. Mark Mackay, Donald
Copyright Year	2017
Abstract	A series of 12 oligomeric models for polydimethylsiloxane (PDMS) were evaluated for their effectiveness in estimating the PDMS–water partition ratio, KPDMS–w. Models ranging in size and complexity from the –Si(CH3)2–O– model previously published by Goss in 2011 to octadeca-methyloctasiloxane (CH3–(Si(CH3)2–O–)8CH3) were assessed based on their RMS error with 253 experimental measurements of log KPDMS–w from six published works. The lowest RMS error for log KPDMS–w (0.40 in log K) was obtained with the cyclic oligomer, decamethyl-cyclo-penta-siloxane (D5), (–Si(CH3)2–O–)5, with the mixing-entropy associated combinatorial term included in the chemical potential calculation. The presence or absence of terminal methyl groups on linear oligomer models is shown to have significant impact only for oligomers containing 1 or 2 –Si(CH3)2–O– units. Removal of the combinatorial term resulted in a significant increase in the RMS error for most models, with the smallest increase associated with the largest oligomer studied. The importance of inclusion of the combinatorial term in the chemical potential for liquid oligomer models is discussed.
Starting Page	270
Ending Page	275
Page Count	6
File Format	HTM / HTML PDF
ISSN	20507887
Volume Number	19
Issue Number	3
Journal	Environmental Science: Processes & Impacts
DOI	10.1039/c6em00355a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Goss Polydimethylsiloxane Root mean square Oligomer Combinatorics Chemical potential
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Public Health, Environmental and Occupational Health Management, Monitoring, Policy and Law

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