Critical evaluation of ECOSAR and E-FAST platforms to predict ecological risks of PFAS

Massarsky, Andrey; Donnell, Melinda T.; Gandiaga, Elise de; Kozal, Jordan S.; Garnick, Lindsey; Kubitz, J.; Bartell, Steven M.; Monnot, Andrew D.

doi:10.1016/j.envadv.2022.100221

Cited by 10 publications

(7 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We calculated some physicochemical properties, environmental behaviors, and toxicities of I-PFAAs and their I → F-exchanged PFAA analogues using computational toxicology and environmental simulation software (Tables S11 and S12). These software may involve training sets for fluorinated substances and iodinated compounds and have been successfully applied to property estimation and toxicity predication for PFASs and iodinated organic compounds. − As shown in Figure S55a, the log Kow values of I-PFAAs are higher than those of the corresponding PFAA analogues, indicating that the introduction of iodine enhances the hydrophobicity. The atmospheric degradation half-lives show that the I-PFAAs and their PFAA analogues in general exhibit similar persistent properties (Figure S55b).…”

Section: Resultsmentioning

confidence: 99%

First Discovery of Iodinated Polyfluoroalkyl Acids by Nontarget Mass-Spectrometric Analysis and Iodine-Specific Screening Algorithm

Tang

Zhu

Liang

et al. 2023

Environ. Sci. Technol.

View full text Add to dashboard Cite

Per-and polyfluoroalkyl acids (PFAAs) including polyfluoroalkyl carboxylic acids and polyfluoroalkyl sulfonic acids are a large category of crucial environmental pollutants of global concern. Besides known PFAAs, numerous unknown species may exist in the environment, urgently needing discovery and characterization. This study implemented nontarget analysis for a group of novel PFAA pollutants, viz., iodinated PFAAs (I-PFAAs) in wastewater from a fluorochemical manufacturing park by liquid chromatography−high-resolution mass spectrometry in combination with an iodine-specific data-processing algorithm. The algorithm took into account the diagnostic fragment iodine ion (I − ) together with carbon and sulfur isotopologue distributions. In total, 18 I-PFAA formulas involving 21 congeners were identified. Semiquantification was conducted, and the total concentrations of I-PFAAs were 1.9−274.7 μg/L, indicating severe pollution of I-PFAAs in the wastewater. The determined concentrations along with predicted environmental behaviors and toxicities demonstrate that I-PFAAs merit further in-depth investigation. The analytical method including the instrumental analysis and data-processing algorithm can be extended to screening and identification of I-PFAAs in other matrices. Furthermore, the analysis results for the first time provide recognition on the occurrence, distribution features, and pollution status of I-PFAAs in the environment.

show abstract

Section: Resultsmentioning

confidence: 99%

First Discovery of Iodinated Polyfluoroalkyl Acids by Nontarget Mass-Spectrometric Analysis and Iodine-Specific Screening Algorithm

Tang

Zhu

Liang

et al. 2023

Environ. Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…PSA values obtained ranged between 29.1 and 47.6 Å 2 and the order for selected in vivo experiments was: 3,4-DMMC, 3-MMC, and BPD < MDPV < BTL ( Table S2 ). In addition, prediction of the half maximal effective concentration (EC 50 ), the median lethal concentration (LC 50 ), and the chronic effect values (ChV) can be scrutinized through in silico computational models contributing to the reduction of animal experiments and allowing us to prioritize chemicals for toxicity tests [ 31 , 35 , 36 ].…”

Section: Resultsmentioning

confidence: 99%

Integrated Approach for Synthetic Cathinone Drug Prioritization and Risk Assessment: In Silico Approach and Sub-Chronic Studies in Daphnia magna and Tetrahymena thermophila

et al. 2023

View full text Add to dashboard Cite

Synthetic cathinones (SC) are drugs of abuse that have been reported in wastewaters and rivers raising concern about potential hazards to non-target organisms. In this work, 44 SC were selected for in silico studies, and a group of five emerging SC was prioritized for further in vivo ecotoxicity studies: buphedrone (BPD), 3,4-dimethylmethcathinone (3,4-DMMC), butylone (BTL), 3-methylmethcathinone (3-MMC), and 3,4-methylenedioxypyrovalerone (MDPV). In vivo short-term exposures were performed with the protozoan Tetrahymena thermophila (28 h growth inhibition assay) and the microcrustacean Daphnia magna by checking different indicators of toxicity across life stage (8 days sublethal assay at 10.00 µg L−1). The in silico approaches predicted a higher toxic potential of MDPV and lower toxicity of BTL to the model organisms (green algae, protozoan, daphnia, and fish), regarding the selected SC for the in vivo experiments. The in vivo assays showed protozoan growth inhibition with MDPV > BPD > 3,4-DMMC, whereas no effects were observed for BTL and stimulation of growth was observed for 3-MMC. For daphnia, the responses were dependent on the substance and life stage. Briefly, all five SC interfered with the morphophysiological parameters of juveniles and/or adults. Changes in swimming behavior were observed for BPD and 3,4-DMMC, and reproductive parameters were affected by MDPV. Oxidative stress and changes in enzymatic activities were noted except for 3-MMC. Overall, the in silico data agreed with the in vivo protozoan experiments except for 3-MMC, whereas daphnia in vivo experiments showed that at sublethal concentrations, all selected SC interfered with different endpoints. This study shows the importance to assess SC ecotoxicity as it can distress aquatic species and interfere with food web ecology and ecosystem balance.

show abstract

“…This information was then used to assess the ecological risks to locally exposed organisms, including potentially threatened species. 26 To our knowledge, this is the first study to estimate PFAS loads and the explanatory variables that correlate with them, such as population size or surrounding land use. The current study is novel in that in addition to using predictive tools to estimate environmental concentrations and ecological risks, a successful determination of factors that drive PFAS inputs to WWTPs could help inform decision-makers on how to protect environmental and public health when such a risk exists, by evaluating these factors and minimizing inputs at the source.…”

Section: ■ Introductionmentioning

confidence: 99%

“…21 Only one study has attempted to model the fate and transport and ecotoxicity risks of selected PFAS discharged from WWTPs. 26 In that study, E-FAST was used to predict PFOA and PFOS surface water concentrations in California, Alabama, New York, and North Carolina and ecotoxicological risks to potentially exposed aquatic organisms. 26 The researchers used the Ecological Structure Activity Relationships (ECOSAR) Predictive Model 27 and ECOTOX 7 to assess the toxicity of PFOS and PFOA, and E-FAST 22 to estimate the environmental concentrations based on a range of removal efficiencies (10−75%) and loads (0.001−10 kg/day-site) for a period of one year (365 days).…”

Section: ■ Introductionmentioning

confidence: 99%

“…26 In that study, E-FAST was used to predict PFOA and PFOS surface water concentrations in California, Alabama, New York, and North Carolina and ecotoxicological risks to potentially exposed aquatic organisms. 26 The researchers used the Ecological Structure Activity Relationships (ECOSAR) Predictive Model 27 and ECOTOX 7 to assess the toxicity of PFOS and PFOA, and E-FAST 22 to estimate the environmental concentrations based on a range of removal efficiencies (10−75%) and loads (0.001−10 kg/day-site) for a period of one year (365 days). This information was then used to assess the ecological risks to locally exposed organisms, including potentially threatened species.…”

Section: ■ Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Estimated Influent PFAS Loads to Wastewater Treatment Plants and Ambient Concentrations in Downstream Waterbodies: Case Study in Southern and Central California

Desgens-Martin

Medina

et al. 2023

ACS EST Water

View full text Add to dashboard Cite

Per-and polyfluoroalkyl substances (PFAS) have received increased scrutiny from environmental and public health protection agencies, with focus placed on phased-out "legacy" PFAS such as perfluorooctane sulfonic acid (PFOS) and perfluorooctanoic acid (PFOA). However, recent studies highlight the need to also evaluate the risks of replacement and breakdown products such as perfluorobutanesulfonic acid (PFBS) and hexafluoropropylene oxide dimer acid (HFPO-DA). Thus, the objective was to evaluate the ecological risks of legacy and newer PFAS, using monitoring and predictive models. Here, PFBS, PFOA, PFOS, and other PFAS were detected in samples collected downstream from 16 Southern and Central California wastewater treatment plants (WWTPs). PFBS, PFOA, and PFOS were sometimes detected at concentrations above experimentally determined lowest observed effect concentrations. Additionally, ChemFate, a fate and transport model, was used to estimate daily loads to the upstream WWTPs. Population size and urban land use were the best predictors of PFAS loads to WWTPs. The sum of influent loads of selected PFAS was estimated to be 61,000 ± 40,000 kg/year for California. Additionally, the sum of PFAS totaled annually in evaluated regions correlated well with the overall pollution burden. Here, the practicality of using predictive models in conjunction with field sampling to predict PFAS inputs and their ecological risks to the environment was demonstrated.

show abstract

Critical evaluation of ECOSAR and E-FAST platforms to predict ecological risks of PFAS

Cited by 10 publications

References 28 publications

First Discovery of Iodinated Polyfluoroalkyl Acids by Nontarget Mass-Spectrometric Analysis and Iodine-Specific Screening Algorithm

First Discovery of Iodinated Polyfluoroalkyl Acids by Nontarget Mass-Spectrometric Analysis and Iodine-Specific Screening Algorithm

Integrated Approach for Synthetic Cathinone Drug Prioritization and Risk Assessment: In Silico Approach and Sub-Chronic Studies in Daphnia magna and Tetrahymena thermophila

Estimated Influent PFAS Loads to Wastewater Treatment Plants and Ambient Concentrations in Downstream Waterbodies: Case Study in Southern and Central California

Contact Info

Product

Resources

About