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A system coefficient approach for quantitative assessment of the solvent effects on membrane absorption from chemical mixtures.

Authors
Xia-XR; Baynes-RE; Monteiro-Riviere-NA; Riviere-JE
Source
SAR QSAR Environ Res 2007 Jul-Sep; 18(5-6):579-593
NIOSHTIC No.
20032875
Abstract
A system coefficient approach is proposed for quantitative assessment of the solvent effects on membrane absorption from chemical mixtures. The complicated molecular interactions are dissected into basic molecular interaction forces via Abraham's linear solvation energy relationship (LSER). The molecular interaction strengths of a chemical are represented by a set of solute descriptors, while those of a membrane/chemical mixture system are represented by a set of system coefficients. The system coefficients can be determined by using a set of probe compounds with known solute descriptors. Polydimethylsiloxane (PDMS) membrane-coated fibres and 32 probe compounds were used to demonstrate the proposed approach. When a solvent was added into the chemical mixture, the system coefficients were altered and detected by the system coefficient approach. The system coefficients of the PDMS/water system were (0.09, 0.49, -1.11, -2.36, -3.78, 3.50). When 25% ethanol was added into the PDMS/water system, the system coefficients were altered significantly (0.38, 0.41, -1.18, -2.07, -3.40, 2.81); and the solvent effect was quantitatively described by the changes in the system coefficients (0.29, -0.08, -0.07, 0.29, 0.38, -0.69). The LSER model adequately described the experimental data with a correlation coefficient (r(2)) of 0.995 and F-value of 1056 with p-value less than 0.0001.
Keywords
Quantitative-analysis; Absorption-rates; Chemical-analysis; Occupational-exposure; Environmental-exposure; Chemical-reactions; Chemical-composition; Risk-factors; Risk-analysis; Statistical-analysis; Mathematical-models
Contact
College of Veterinary Medicine, Center for Chemical Toxicology Research and Pharmacokinetics (CCTRP), North Carolina State University, Raleigh, NC
CODEN
SQERED
Publication Date
20070701
Document Type
Journal Article
Email Address
xia@ncsu.edu
Funding Amount
746428
Funding Type
Grant
Fiscal Year
2007
NTIS Accession No.
NTIS Price
Identifying No.
Grant-Number-R01-OH-007555
Issue of Publication
5-6
ISSN
1062-936X
Priority Area
Work Environment and Workforce: Mixed Exposures
Source Name
SAR and QSAR in Environmental Research
State
NC
Performing Organization
North Carolina State University, Raleigh, North Carolina
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