ArticleEnvironmental science & technology2023
Molecular Dynamics Simulation Prediction of the Partitioning Constants (
Article in Environmental science & technology, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Beyond Steady-State: An Integrated Framework Unveils BPAP as the Highest-Risk Bisphenol in a Dynamic River System.Toxics · 2026Article
- Microheterogeneous singlet oxygen generation at air-water interfaces.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Interactions between Per- and Polyfluoroalkyl Substances (PFAS) at the Water-Air Interface.Environmental science & technology · 2025Article
- An Atomic and Molecular Insight into How PFOA Reduces α-Helicity, Compromises Substrate Binding, and Creates Binding Pockets in a Model Globular Protein.Journal of the American Chemical Society · 2024Article
- Recent Advances in Black Phosphorous-Based Photocatalysts for Degradation of Emerging Contaminants.Toxics · 2023Review
- Phase State, Surface Tension, Water Activity, and Accommodation Coefficient of Water-Organic Clusters Near the Critical Size for Atmospheric New Particle Formation.Environmental science & technology · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The tendency of organic contaminants (OCs) to partition between different phases is a key set of properties that underlie their human and ecological health impacts and the success of remediation efforts. A significant challenge associated with these efforts is the need for accurate partitioning data for an ever-expanding list of OCs and breakdown products. All-atom molecular dynamics (MD) simulations have the potential to help generate these data, but existing studies have applied these techniques only to a limited variety of OCs. Here, we use established MD simulation approaches to examine the partitioning of 82 OCs, including many compounds of critical concern, at the water-air interface. Our predictions of the Henry's law constant (
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.