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Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means

https://doi.org/10.1021/acsestengg.3c00267

Antle, Jonathan P. ; LaRock, Michael A. ; Falls, Zackary ; Ng, Carla ; Atilla-Gokcumen, G. Ekin ; Aga, Diana S. ; Simpson, Scott M. ( January 2024 , ACS ES&T Engineering)

We have predicted acid dissociation constants (pKa), octanol–water partition coefficients (KOW), and DMPC lipid membrane–water partition coefficients (Klipid-w) of 150 different eight-carbon-containing poly-/perfluoroalkyl carboxylic acids (C8-PFCAs) utilizing the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) theory. Different trends associated with functionalization, degree of fluorination, degree of saturation, degree of chlorination, and branching are discussed on the basis of the predicted values for the partition coefficients. In general, functionalization closest to the carboxylic headgroup had the greatest impact on the value of the predicted physicochemical properties.
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Free, publicly-accessible full text available January 12, 2025
Multivariable Model Fitting as Applied to Air, a Physical Chemistry Experiment

https://doi.org/10.1021/acs.jchemed.1c01241

Antle, Jonathan P. ; Godbout, Jerry T. ; Simpson, Scott ( May 2022 , Journal of Chemical Education)

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Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise

https://doi.org/10.1021/acs.jchemed.2c00935

Antle, Jonathan P. ; Kimura, Masashi W. ; Racioppi, Stefano ; Damon, Corey ; Lang, Meredith ; Gatley-Montross, Caitlyn ; Sánchez B., Laura S. ; Miller, Daniel P. ; Zurek, Eva ; Brown, Adam M. ; et al ( January 2023 , Journal of Chemical Education)

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In Silico Supported Nontarget Analysis of Contaminants of Emerging Concern: Increasing Confidence in Unknown Identification in Wastewater and Surface Waters

https://doi.org/10.1021/acsestwater.1c00105

Angeles, Luisa F. ; Halwatura, Lahiruni M. ; Antle, Jonathan P. ; Simpson, Scott ; Jaraula, Caroline M.B. ; Aga, Diana S. ( August 2021 , ACS ES&T Water)
null (Ed.)
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Resolving unknown isomers of emerging per- and polyfluoroalkyl substances (PFASs) in environmental samples using COSMO-RS-derived retention factor and mass fragmentation patterns

https://doi.org/10.1016/j.jhazmat.2020.123478

Guardian, Mary Grace ; Antle, Jonathan P. ; Vexelman, Paul A. ; Aga, Diana S. ; Simpson, Scott M. ( January 2021 , Journal of Hazardous Materials)

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