Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Endo, Satoshi; Goss, Kai‐Uwe

doi:10.1021/es503369t

Cited by 281 publications

(208 citation statements)

References 170 publications

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“…For comparison, K PEw values were predicted for the FTOHs based on hexadecane-water partitioning using poly-parameter-linear free energy relationships (LFERs) (Endo and Goss 2014a; Endo and Goss 2014b). Predicted K pew values varied much more than our field-derived data; there is no information available for the other neutral PFASs as far as we know.…”

Section: Resultsmentioning

confidence: 99%

Field‐testing polyethylene passive samplers for the detection of neutral polyfluorinated alkyl substances in air and water

Dixon-Anderson

Lohmann

2018

Enviro Toxic and Chemistry

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Fluorotelomer alcohols (FTOHs), perfluorooctane-sulfonamidoethanols (FOSEs), perfluorooctane-sulfonamides (FOSAs) and other poly- and perfluorinated alkyl substances (PFASs) are common and ubiquitous by-products of industrial telomerization processes. They can degrade into various perfluorinated carboxylic acids, which are persistent organic contaminants of concern. This study assessed the use of polyethylene (PE) passive samplers as a sampling tool for neutral PFAS precursors during field-deployments in air and water. A wide range of neutral PFASs was detected in PE sheets exposed in waste water treatment effluents in August 2017. Equilibration times for most neutral PFASs was on the order of 1–2 weeks. Based on known sampling rates, the partitioning constants between PE and water, KPEw, were derived. Log Kpew values were mostly in the range of 3 – 4.5, with greatest values for 8:2 FTOH, 10:2 FTOH and n-ethyl-FOSE. To test the utility of PE for gas-phase compounds, parallel active and passive sampling was performed in ambient air in Providence (RI, USA) in April 2016. Most PFASs equilibrated within 2–7 days. Greatest concentrations in PE samplers were detected for MeFOSE and EtFOSE. Polyethylene-air partitioning constants, log KpEa, were ~ 7–8 for the FTOHs, and approached 9 for n-methyl-FOSA and n-methyl-FOSE. PE sheets showed promise as a passive sampling approach for neutral PFASs in air and water.

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Section: Resultsmentioning

confidence: 99%

Field‐testing polyethylene passive samplers for the detection of neutral polyfluorinated alkyl substances in air and water

Dixon-Anderson

Lohmann

2018

Enviro Toxic and Chemistry

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“…The root mean squared error (rmse) associated with eq 3 (0.57) was higher than rmse values previously reported for other equations used to predict partition coefficients for homogeneous matrices, such as organic solvents and water (rmse 0.1− 0.2), 20 or for those involving a heterogeneous matrix with compounds from structurally similar compound classes (rmse typically 0.3 or higher). 6,20 However, this was not surprising since eq 3 was derived from measurements of structurally diverse pesticides with two heterogeneous soils under a range of temperature and relative humidity conditions. Moreover, the rmse associated with eq 3 (based on experimentally determined K soil-air measurements) was considerably lower than that associated with estimation equations obtained using predictive software, such as ABSOLV (rmse ∼ 1 or slightly better), 21 which is often used in conjunction with poly-parameter linear free energy relationships (pp-LFERs).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Influence of Temperature, Relative Humidity, and Soil Properties on the Soil–Air Partitioning of Semivolatile Pesticides: Laboratory Measurements and Predictive Models

Davie‐Martin

Hageman

Chin

et al. 2015

Environ. Sci. Technol.

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Soil-air partition coefficient (Ksoil-air) values are often employed to investigate the fate of organic contaminants in soils; however, these values have not been measured for many compounds of interest, including semivolatile current-use pesticides. Moreover, predictive equations for estimating Ksoil-air values for pesticides (other than the organochlorine pesticides) have not been robustly developed, due to a lack of measured data. In this work, a solid-phase fugacity meter was used to measure the Ksoil-air values of 22 semivolatile current- and historic-use pesticides and their degradation products. Ksoil-air values were determined for two soils (semiarid and volcanic) under a range of environmentally relevant temperature (10-30 °C) and relative humidity (30-100%) conditions, such that 943 Ksoil-air measurements were made. Measured values were used to derive a predictive equation for pesticide Ksoil-air values based on temperature, relative humidity, soil organic carbon content, and pesticide-specific octanol-air partition coefficients. Pesticide volatilization losses from soil, calculated with the newly derived Ksoil-air predictive equation and a previously described pesticide volatilization model, were compared to previous results and showed that the choice of Ksoil-air predictive equation mainly affected the more-volatile pesticides and that the way in which relative humidity was accounted for was the most critical difference.

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“…Prediction errors are typically <0.3 log units [40,41]. The descriptors are available for several thousands of compounds [42]. The current limitation of PP-LFERs to be used for plastic sorption is that the regression coefficients are unavailable for plastic types occurring frequently in the environment, which signifies an important future research topic.…”

Section: Quantitative Models For Estimation Of Sorption Coefficientsmentioning

confidence: 99%

Sorption of Hydrophobic Organic Compounds to Plastics in the Marine Environment: Equilibrium

Endo

Koelmans

2016

The Handbook of Environmental Chemistry

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Marine plastics have shown to contain various environmental chemicals. For evaluating the potential of plastics to influence regional and global dynamics of these chemicals and to serve as a vector to marine biota, understanding of sorption and desorption of chemicals by plastics is important. In this chapter, the equilibrium sorption of neutral organic chemicals from water to plastics is discussed. First, the basic principles of equilibrium sorption are explained, and then, factors that influence the magnitude of the sorption coefficient, such as types of plastics and chemicals, temperature, coexisting organic and inorganic constituents in water, are overviewed. Successively, effects on the equilibrium sorption properties of field-relevant mechanisms such as degradation and biofouling as well as nanosized plastics are discussed. It is evident that studies on sorption properties of aged plastics in field conditions are far less available than those of intact plastics in laboratory conditions.

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Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Cited by 281 publications

References 170 publications

Field‐testing polyethylene passive samplers for the detection of neutral polyfluorinated alkyl substances in air and water

Field‐testing polyethylene passive samplers for the detection of neutral polyfluorinated alkyl substances in air and water

Influence of Temperature, Relative Humidity, and Soil Properties on the Soil–Air Partitioning of Semivolatile Pesticides: Laboratory Measurements and Predictive Models

Sorption of Hydrophobic Organic Compounds to Plastics in the Marine Environment: Equilibrium

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