The Use of Solvation Models in Gas Chromatography

Mutelet, Fabrice

doi:10.5772/48381

Cited by 2 publications

(1 citation statement)

References 53 publications

(100 reference statements)

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“…In other words, the total partitioning Δ pe–w G is a linear combination of free energy changes due to van der Waals (Δ pe–w G vdW ) and polar interactions (Δ pe–w G polar ) (eq ). …”

Section: Introductionmentioning

confidence: 99%

Relook on the Linear Free Energy Relationships Describing the Partitioning Behavior of Diverse Chemicals for Polyethylene Water Passive Samplers

Khawar

Nabi

2021

ACS Omega

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Over the past 3 decades, low-density polyethylene (PE) passive sampling devices have been widely used to scout organic chemicals in air, water, sediments, and biotic phases. Experimental partition coefficient data, required to calculate the concentrations in environmental compartments, are not widely available. In this study, we developed and rigorously evaluated linear free energy relationships (LFERs) to predict the partition coefficient between the PE and the water phase (log K pe−w ). Polyparameter (pp) LFERs based on Abraham solute parameters performed better (root-mean-square error, rmse = 0.333−0.350 log unit) in predicting log K pe−w compared to the two oneparameter (op) LFERs built on n-hexadecane−water and octanol− water partition coefficients (rmse = 0.41−0.42 log unit), indicating that one parameter is not able to account for all types of interactions experienced by a chemical during PE−water exchange. Dimensionality analyses show that the calibration dataset used to train pp-LFERs fulfills all the requirements to obtain a robust model for log K pe−w . Van der Waals interactions of the molecule tend to favor the PE phase, and polar interactions of the molecule favor the water phase. The PE phase is the most sensitive to polarizable chemicals compared to other commonly used passive sampling polymeric phases such as polydimethylsiloxane, polyoxymethylene, and polyacrylate. For op-LFERs, the PE phase is better represented by the hexadecane phase than by the octanol phase. A computational method based on the conductor-like screening model for real solvents theory did good job in estimating log K pe−w for chemicals that were neither very hydrophobic nor very hydrophilic in nature. Our models can be used to reliably predict the log K pe−w values of simple neutral organic chemicals. This study provides insights into the partitioning behavior of PE samplers compared to other commonly used passive samplers.

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Section: Introductionmentioning

confidence: 99%

Relook on the Linear Free Energy Relationships Describing the Partitioning Behavior of Diverse Chemicals for Polyethylene Water Passive Samplers

Khawar

Nabi

2021

ACS Omega

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Modeling uptake of nanoparticles in multiple human cells using structure–activity relationships and intercellular uptake correlations

Basant

2016

Nanotoxicology

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Biomedical applications of nanoparticles (NPs) are largely dependent on their cellular uptake potential that enables them to reach the specific targets in the body. Experimental determination of cellular uptake of diverse functionalized NPs in different human cell types is tedious, expensive and time intensive, hence compelling for alternative methods. We developed quantitative structure-activity relationship (QSAR) models for predicting uptake of functionalized NPs in multiple cell types in accordance with the OECD guidelines. The decision treeboost QSAR models precisely predicted uptake of 104 NPs in five different cell types yielding high R between experimental and model predicted values in the respective training (>0.966) and test (>0.914) sets. The cross-validation Q values ranged between 0.627 and 0.926. Low RMSE (<0.11) and MAE (<0.09) in test data emphasized for the usefulness of developed models for predicting new NPs, which outperformed the previous reports. Relevant structural features of NPs (modifier) that were responsible and influence the cellular permeability were identified. Here, we also attempted to develop intercellular uptake correlations based quantitative activity-activity relationship (QAAR) models for predicting cellular viability of NPs for all the cell types. The performances of all the 20 developed QAAR models were highly comparable with the QSAR models. The applicability domains of the developed models were defined using leverage method. The proposed QAAR models can be employed for extrapolating activity endpoints of NPs to either of the five cell types when the data for the other cell type are available. The developed models can be used as tools for screening new functionalized NPs for their cell-specific affinities prior to their biomedical applications.

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The Use of Solvation Models in Gas Chromatography

Cited by 2 publications

References 53 publications

Relook on the Linear Free Energy Relationships Describing the Partitioning Behavior of Diverse Chemicals for Polyethylene Water Passive Samplers

Relook on the Linear Free Energy Relationships Describing the Partitioning Behavior of Diverse Chemicals for Polyethylene Water Passive Samplers

Modeling uptake of nanoparticles in multiple human cells using structure–activity relationships and intercellular uptake correlations

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