@article{vijay_white_kaminski_riviere_baynes_2009, title={Dermal Permeation of Biocides and Aromatic Chemicals in Three Generic Formulations of Metalworking Fluids}, volume={72}, ISSN={["1087-2620"]}, DOI={10.1080/15287390902800421}, abstractNote={Metalworking fluids (MWF) are complex mixtures consisting of a variety of components and additives. A lack of scientific data exists regarding the dermal permeation of its components, particularly biocides. The aim of this study was to evaluate the dermal permeation of biocides and other aromatic chemicals in water and in three generic soluble oil, semi-synthetic, and synthetic MWF types in order to evaluate any differences in their permeation profiles. An in vitro flow-through diffusion cell study was performed to determine dermal permeation. An infinite dose of different groups of chemicals (6 biocides and 29 aromatic chemicals) was applied to porcine skin, with perfusate samples being collected over an 8-h period. Perfusate samples were analyzed by gas chromatography/mass spectrometry (GC-MS) and ultra-performance liquid chromatography/mass spectroscopy (UPLC-MS), and permeability was calculated from the analysis of the permeated chemical concentration–time profile. In general, the permeation of chemicals was highest in aqueous solution, followed by synthetic, semi-synthetic, and soluble oil MWF. The absorption profiles of most of the chemicals including six biocides were statistically different among the synthetic and soluble oil MWF formulations, with reduced permeation occurring in oily formulations. Permeation of almost all chemicals was statistically different between aqueous and three MWF formulation types. Data from this study show that permeation of chemicals is higher in a generic synthetic MWF when compared to a soluble oil MWF. This indicates that a soluble oil MWF may be safer than a synthetic MWF in regard to dermal permeation of chemicals to allow for an increased potential of systemic toxicity. Therefore, one may conclude that a synthetic type of formulation has more potential to produce contact dermatitis and induce systemic toxicological effects. The dilution of these MWF formulations with water may increase dermal permeability of biocides, allowing for an enhanced risk for systemic toxicological effects and dermatitis potential.}, number={13}, journal={JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART A-CURRENT ISSUES}, author={Vijay, Vikrant and White, Eugene M. and Kaminski, Michael D., Jr. and Riviere, Jim E. and Baynes, Ronald E.}, year={2009}, pages={832–841} }
 @article{vijay_baynes_young_riviere_2009, title={Selection of Appropriate Training Set of Chemicals for Modeling Dermal Permeability Using Uniform Coverage Design}, volume={28}, ISSN={["1611-020X"]}, DOI={10.1002/qsar.200960088}, abstractNote={AbstractIn silico approaches to model dermal permeability require a training set of chemicals. Selection of an appropriate set of chemicals is the key factor in the precision of a model. The objective is to develop a training set of chemicals representing a wider chemical space relevant to biological activity such as dermal permeability and compare it with the currently used training set of chemicals by our laboratory, which was based on a subjective selection process. Wider chemical space refers to structurally diverse chemicals with a wide range of all the descriptor values. A parent dataset of 4098 chemicals with 5 solvatochromic descriptors obtained from ADME boxes database was used for this study. The approach for diverse chemical selection was performed using ‘uniform coverage design’ (UCD) run by SpaceFill program and compared with a cluster analysis using SAS. Five sets of 25 chemicals were obtained from the design and evaluated based on gas chromatographic assay amenability and representation of structurally diverse group. A final set of 25 chemicals to be used for modeling dermal permeability was selected, based on aforementioned criteria. Graphical plot of the principal components demonstrated that currently used training set of chemicals have narrow representation of parent dataset whereas the selected training set have appropriate representation in terms of chemical space. QSAR models were built from both training set of chemicals. The model based on the 25 selected chemicals (R2=0.83) performed equally if not slightly better then the model based on currently used training set of 32 chemicals (R2=0.82).}, number={11-12}, journal={QSAR & COMBINATORIAL SCIENCE}, author={Vijay, Vikrant and Baynes, Ronald E. and Young, S. Stanley and Riviere, Jim E.}, year={2009}, month={Dec}, pages={1478–1486} }
 @article{baynes_xia_vijay_riviere_2008, title={A solvatochromatic approach to quantifying formulation effects on dermal permeability}, volume={19}, ISSN={["1029-046X"]}, DOI={10.1080/10629360802551026}, abstractNote={Dermal risk assessments are most often concerned with the occupational and environmental exposure to a single chemical and then determining solute permeability through in vitro or in vivo experimentation with various animal models and/or computational approaches. Oftentimes, the skin is exposed to more than one chemical that could potentially modulate dermal permeability of the chemical that could cause adverse health effects. The focus of this article is to demonstrate that these formulation effects on dermal permeability can occur with simple solvent formulations or complex industrial formulations and that these effects can be modeled within the context of a linear solvation energy relationship (LSER). This research demonstrated that formulation-specific strength coefficients (r p a b v) predicted (r 2 = 0.75–0.83) changes in the dermal permeability of phenolic compounds when formulated with commercial metal-working fluid (MWF) formulations or 50% ethanol. Further experimentation demonstrated that chemical-induced changes in skin permeability with 50% ethanol are strongly correlated (r 2 = 0.91) to similar changes in an inert membrane-coated fiber (MCF) array system consisting of three chemically diverse membranes. Changes in specific strength coefficients pertaining to changes in hydrogen donating ability (Δb) and hydrophobicity (Δv) across membrane systems were identified as important quantitative interactions associated with ethanol mixtures. This solvatochromatic approach along with the use of a MCF array system holds promise for predicting dermal permeability of complex chemical formulations in occupational exposures where performance additives can potentially modulate permeability of potential toxicants. †Presented at the 13th International Workshop on QSARs in the Environmental Sciences (QSAR 2008), 8–12 June 2008, Syracuse, USA.}, number={7-8}, journal={SAR AND QSAR IN ENVIRONMENTAL RESEARCH}, author={Baynes, R. E. and Xia, X-R. and Vijay, V. and Riviere, J. E.}, year={2008}, pages={615–630} }
 @article{vijay_yeatts_riviere_baynes_2007, title={Predicting dermal permeability of biocides in commercial cutting fluids using a LSER approach}, volume={175}, DOI={10.1016/j.toxiet.2007.09.005}, number={1-3}, journal={Toxicology Letters}, author={Vijay, V. and Yeatts, J. L. and Riviere, J. E. and Baynes, Ronald}, year={2007}, pages={34–43} }