GC× GC and computational strategies for detecting and analyzing environmental contaminants

T Ieda, S Hashimoto - TrAC Trends in Analytical Chemistry, 2023 - Elsevier
The diversity of chemicals complicates the question of their exposure and risk to humans
and biota. It is also becoming harder to detect and accurately understand complex …

Recent advances for estimating environmental properties for small molecules from chromatographic measurements and the solvation parameter model

CF Poole, SN Atapattu - Journal of Chromatography A, 2023 - Elsevier
The transfer of neutral compounds between immiscible phases in chromatographic or
environmental systems can be described by six solute properties (solute descriptors) using …

[HTML][HTML] A polemic on the use of reversed-phase liquid chromatography to determine descriptors for the solvation parameter model

CF Poole, SN Atapattu - Journal of Chromatography Open, 2023 - Elsevier
Revised descriptors for 74 varied compounds recommended for the characterization of
reversed-phase silica columns using the solvation parameter model are assigned by the …

Fast prediction of lipophilicity of organofluorine molecules: deep learning-derived polarity characters and experimental tests

Q Jia, Y Ni, Z Liu, X Gu, Z Cui, M Fan… - Journal of Chemical …, 2022 - ACS Publications
Fast and accurate estimation of lipophilicity for organofluorine molecules is in great demand
for accelerating drug and materials discovery. A lipophilicity data set of organofluorine …

Derivatization procedures and their analytical performances for HPLC determination in bioanalysis

V David, SC Moldoveanu… - Biomedical …, 2021 - Wiley Online Library
Derivatization, or chemical structure modification, is often used in bioanalysis performed by
liquid chromatography technique in order to enhance detectability or to improve the …

Analysis of the solvent strength parameter (linear solvent strength model) for isocratic separations in reversed-phase liquid chromatography

CF Poole, SN Atapattu - Journal of Chromatography A, 2022 - Elsevier
The solvent strength parameter (slope) and intercept (log kw) of the linear solvent strength
model are determined for methanol-water (17 columns), acetonitrile-water (15 columns) …

Predicting biophysical properties of small molecules from chromatographic measurements and the solvation parameter model

CF Poole, SN Atapattu - Journal of Chromatography A, 2024 - Elsevier
Biopartitioning processes are challenging to study and often require the sacrifice of multiple
animals. Therefore, it is more practical and cost-effective to correlate these processes with …

Determination of the hydrogen-bond basicity descriptor by reversed-phase liquid chromatography

CF Poole - Journal of Chromatography A, 2024 - Elsevier
Except for alkanes, most organic compounds are hydrogen-bond bases. The B° descriptor of
the solvation parameter model provides a convenient measure of the effective (or …

The influence of descriptor database selection on the solvation parameter model for separation processes

CF Poole - Journal of Chromatography A, 2023 - Elsevier
The distribution of neutral compounds in biphasic separation systems can be described by
the solvation parameter model using six solute properties, or descriptors. These descriptors …

Determination of solvation parameter model compound descriptors by gas chromatography

CF Poole - Journal of Chromatography A, 2024 - Elsevier
The solvation parameter model uses five system independent descriptors to characterize
compound properties defined as excess molar refraction, E, dipolarity/polarizability, S …