title: Predicting dermal permeability of biocides in commercial cutting fluids using a LSER approach.
abstract: The aim of this study is to predict dermal permeability of four phenolic biocides in four different formulations using a linear solvation energy relationship (LSER) approach, with a calibrated flow through diffusion cell system. Mathematical descriptors were determined in the laboratory, by mathematical computations, and by statistical methods. Infinite doses of 4 biocides and 25 probe chemicals in water, 17% methanol and 2 commercial metalworking fluids namely Astrocut-C and Tapfree 2 were applied to porcine skin flow through diffusion cells. The strength coefficients for the 25 probe compounds for each system were determined from multiple linear regression analysis and plugged into the Abraham's LSER equation to predict permeability values for biocides. Biocide permeability significantly decreased in methanol, Astrocut-C and Tapfree 2 when compared to water. The strength coefficients revealed that hydrophobicity played an important role in explaining the reduced permeability in vehicles compared to water. This finding is important for selection of biocides and cutting fluids formulation. The R(2) between experimental and predicted log Kp of probe solutes for water, methanol, Astrocut-C and Tapfree 2 were 0.70, 0.78, 0.89 and 0.84, respectively. In conclusion, the LSER approach adequately predicted the dermal permeability of four biocides in commercial cutting fluids and also shed light on the chemical interactions resulting in reduced permeability.
authors.affiliation: Center for Chemical Toxicology Research and Pharmacokinetics (CCTRP), College of Veterinary Medicine, North Carolina State University, CCTRP/CVM, 4700 Hillsborough Street, Raleigh, NC 27606, United States.
authors.forename: Vikrant
authors.initials: V
authors.lastname: Vijay
authors.forename: James L
authors.initials: JL
authors.lastname: Yeatts
authors.forename: Jim E
authors.initials: JE
authors.lastname: Riviere
authors.forename: Ronald E
authors.initials: RE
authors.lastname: Baynes
mesh_terms: D000818:Animals; D004202:Disinfectants / Q000378:metabolism*; D005544:Forecasting; D057927:Hydrophobic and Hydrophilic Interactions; D007219:Industrial Oils; D008669:Metallurgy; D008954:Models, Biological; D010636:Phenols / Q000378:metabolism*; D012869:Skin Absorption; D013552:Swine; D014992:Xylenes / Q000378:metabolism*
chemical_list: D004202:Disinfectants; D010636:Phenols; D014992:Xylenes; C007027:chloroxylenol