Applications of the octanol–air partitioning ratio: a critical review

Baskaran, Sivani; Wania, Frank

doi:10.1039/d3ea00046j

Cited by 9 publications

(4 citation statements)

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“…The fugacity framework is used because comparison between fugacities within a model directly describes the direction of chemical flux within a system and can be effectively modeled with only the octanol-air partitioning ratio, K oa , allowing the model to work independently of chemical identity . The use of K oa aligns with previous modeling techniques in the indoor environment, ,,, and is preferred due to the widespread availability of K oa values for compounds in the literature and because partitioning to a wide range of compartments (i.e., the surfaces, particles, and bulk phase, see Table S1) and diffusivity in the bulk phase can be empirically described with the K oa . While other parameters to describe compound partitioning behavior are available, K oa allows broad comparisons to be drawn across compound classes and is, therefore, a practical choice for this study.…”

Section: Methodsmentioning

confidence: 99%

When Does Multiphase Chemistry Influence Indoor Chemical Fate?

Fahy,

Wania,

Abbatt

2024

Environ. Sci. Technol.

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Human chemical exposure often occurs indoors, where large variability in contaminant concentrations and indoor chemical dynamics make assessments of these exposures challenging. A major source of uncertainty lies in the rates of chemical transformations which, due to high surface-to-volume ratios and rapid air change rates relative to rates of gas-phase reactions indoors, are largely gas-surface multiphase processes. It remains unclear how important such chemistry is in controlling indoor chemical lifetimes and, therefore, human exposure to both parent compounds and transformation products. We present a multimedia steady-state fugacity-based model to assess the importance of multiphase chemistry relative to cleaning and mass transfer losses, examine how the physicochemical properties of compounds and features of the indoor environment affect these processes, and investigate uncertainties pertaining to indoor multiphase chemistry and chemical lifetimes. We find that multiphase reactions can play an important role in chemical fate indoors for reactive compounds with low volatility, i.e., octanol-air equilibrium partitioning ratios (K oa ) above 10 8 , with the impact of this chemistry dependent on chemical identity, oxidant type and concentration, and other parameters. This work highlights the need for further research into indoor chemical dynamics and multiphase chemistry to constrain human exposure to chemicals in the built environment.

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Section: Methodsmentioning

confidence: 99%

When Does Multiphase Chemistry Influence Indoor Chemical Fate?

Fahy,

Wania,

Abbatt

2024

Environ. Sci. Technol.

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“…This indicates that they may differ largely in the octanol-air partition coefficient (K oa ) and gaseous−particle phase distributions, as well as the potency for long−distance transport. 37 As for most of the NPPs only predicted K oa values are available which may offer uncertain results for some SVOCs, 38 better assessment or measurement of K oa and gas-particle dispersion coefficient is required to understand their behavior in atmospheric environment. 39 Therefore, following our study which revealed the broad occurrences of selected NPPs in PM 2.5 from different cities, further studies are needed to better elucidate their chemical-specific gas−particle distributions and atmospheric transport.…”

Section: Chemicals and Reagents Reference Standards Of 24mentioning

confidence: 99%

Non-Phthalate Ester Plasticizers in Airborne Fine Particles from Chinese Cities: Broad Distributions and Spatiotemporal Trends

Song,

Tao,

Cui

et al. 2023

Environ. Sci. Technol. Lett.

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In contrast with phthalate esters (PAEs), many non-PAE plasticizers (NPPs) remain poorly characterized in their environmental distribution. Our work explored the spatial distributions of 44 NPPs in airborne fine particles (PM2.5) from 13 Chinese cities as well as the temporal change of contamination at a selected city (Jinan, Shandong Province). The results revealed ubiquitous distributions of several groups of NPPs in the ambient environment, such as oleates, adipates, citrates, and isobutyrates. The total abundance of NPPs (ΣNPPs) ranged from 0.37 to 54.7 ng/m3, and the ratios of ΣNPPs to ΣPAEs ranged from 0.06 to 4.17 across the study sites. The spatial variations in ΣNPPs appeared to be significantly associated with the gross domestic product of the cities, indicating a link between economic prosperity and environmental releases of NPPs. The ratios of ΣNPPs to ΣPAEs also exhibited a significant temporal increase during the period of 2015–2020 in the study site located in Jinan, providing strong evidence of the increasing applications of NPPs relative to PAEs in previous years. Our work constitutes one of the first reports on the spatiotemporal distributions of NPPs over a large geographic range.

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“…The above hypothesis is illustrated by the following adjustment of the mathematical model in the literature29, which provided the expressions for the mass addition due to the SVOC adsorption. The adjustments involved a change in the expressions of the octanol partition coe cients VI,37 , from constant values to (i) being dependent on the time since the exposure start, and the RH in the Aula (Equations 1 to 3), and (ii) an example of a potential SVOC emission episode (Equation 4). As the gas-phase concentrations of the sorbing SVOCs depend on the partition coe cients, these then also changed over time in the adjusted model.…”

Section: Mathematical Modelling and Ttingmentioning

confidence: 99%

A hypothesis on the initial film formation by deposition from the indoor air on clean filter samples and its relevance for unvarnished oil paintings on canvas

Grøntoft,

Cutajar

2023

Preprint

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In recent years, increased research efforts and environmental improvements have been directed towards the preventive conservation of the monumental, unvarnished oil paintings on canvas (1909–1916) by Edvard Munch (1863–1944) housed in the University of Oslo Aula. Surface soiling of the paintings has been a documented issue since their display, and the modern-day effect of air-borne particulates and gases on the painting surfaces remains hitherto undocumented. For the first time in the Aula, this study has measured the in situ accumulating mass deposition of air pollution onto vertical surfaces over the period of one year (2021–2022). Concomitant measurements of the concentrations of ozone (O3) and nitrogen dioxide (NO2) were also taken, to complement periodic data from 2020. The mass deposition was measured through incremental weight changes of Teflon membrane filters and quartz filters (for elemental/organic carbon, EC/OC), whilst the gaseous pollutants were measured using passive gas samplers. Indoor-to-outdoor ratios (I/O) for O3 were noted to be higher than those suggested by earlier data (whereas NO2 I/O ratios were found to be lower), indicating a stronger oxidising atmosphere in the Aula. Just over half of the deposited mass on the quartz filters was found to be OC, with no EC detected. Surprisingly, an overall decrease in mass deposition from three to twelve months was measured on the Teflon membrane filters. It was hypothesised, based on models reported in the literature, that the source of the OC on the filters was mainly gaseous, semi-volatile organic compounds (SVOCs), which were present in an adsorption/desorption equilibrium that was dependent on possible SVOC emission episodes, relative humidity levels, gaseous oxidative reactions and particulate matter deposition. A simple mathematical model is proposed to rationalise the observed mass depositions on the filters, together with a discussion of uncertainties affecting the measurements. The hypothesis preliminarily indicates the possible and previously unconsidered role of SVOCs on the initial film formation of soiling layers on the Aula paintings, and could bear implications for their monitoring in the preventive care of unvarnished oil paintings on canvas.

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Applications of the octanol–air partitioning ratio: a critical review

Abstract: The octanol-air partition ratio KOA, also referred to as the octanol-air partition coefficient, has a wide range of applications in environmental chemistry. In this review, we explore the historical context...

Cited by 9 publications

References 174 publications

When Does Multiphase Chemistry Influence Indoor Chemical Fate?

When Does Multiphase Chemistry Influence Indoor Chemical Fate?

Non-Phthalate Ester Plasticizers in Airborne Fine Particles from Chinese Cities: Broad Distributions and Spatiotemporal Trends

A hypothesis on the initial film formation by deposition from the indoor air on clean filter samples and its relevance for unvarnished oil paintings on canvas

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