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Open AccessArticle

Skin Permeation of Solutes from Metalworking Fluids to Build Prediction Models and Test A Partition Theory

1
Department of Statistics, North Carolina State University, Raleigh, NC 27695-8203, USA
2
Wells Fargo and Company, Charlotte, NC 28202-0901, USA
3
Center for Chemical Toxicology Research & Pharmacokinetics, Department of Population Health and Pathobiology, College of Veterinary Medicine, North Carolina State University, 1060 William Moore Dr., Raleigh, NC 27607, USA
*
Author to whom correspondence should be addressed.
Academic Editors: Constantinos K. Zacharis and Paraskevas D. Tzanavaras
Molecules 2018, 23(12), 3076; https://doi.org/10.3390/molecules23123076
Received: 27 October 2018 / Revised: 21 November 2018 / Accepted: 23 November 2018 / Published: 24 November 2018
(This article belongs to the Special Issue Solid-Phase Microextraction)
Permeation of chemical solutes through skin can create major health issues. Using the membrane-coated fiber (MCF) as a solid phase membrane extraction (SPME) approach to simulate skin permeation, we obtained partition coefficients for 37 solutes under 90 treatment combinations that could broadly represent formulations that could be associated with occupational skin exposure. These formulations were designed to mimic fluids in the metalworking process, and they are defined in this manuscript using: one of mineral oil, polyethylene glycol-200, soluble oil, synthetic oil, or semi-synthetic oil; at a concentration of 0.05 or 0.5 or 5 percent; with solute concentration of 0.01, 0.05, 0.1, 0.5, 1, or 5 ppm. A single linear free-energy relationship (LFER) model was shown to be inadequate, but extensions that account for experimental conditions provide important improvements in estimating solute partitioning from selected formulations into the MCF. The benefit of the Expanded Nested-Solute-Concentration LFER model over the Expanded Crossed-Factors LFER model is only revealed through a careful leave-one-solute-out cross-validation that properly addresses the existence of replicates to avoid an overly optimistic view of predictive power. Finally, the partition theory that accompanies the MCF approach is thoroughly tested and found to not be supported under complex experimental settings that mimic occupational exposure in the metalworking industry. View Full-Text
Keywords: leave-one-solute-out (LOSO) cross-validation; leave-one-out (LOO) cross-validation; linear free-energy relationship (LFER) model; membrane-coated fiber (MCF) approach; partition coefficient; quantitative structure-activity relationship (QSAR); metalworking fluid leave-one-solute-out (LOSO) cross-validation; leave-one-out (LOO) cross-validation; linear free-energy relationship (LFER) model; membrane-coated fiber (MCF) approach; partition coefficient; quantitative structure-activity relationship (QSAR); metalworking fluid
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Hughes-Oliver, J.M.; Xu, G.; Baynes, R.E. Skin Permeation of Solutes from Metalworking Fluids to Build Prediction Models and Test A Partition Theory. Molecules 2018, 23, 3076.

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