Reliability of environmental fate modeling results for POPs based on various methods of determining the air/water partition coefficient (log KAW)

Odziomek, Katarzyna; Gajewicz, Agnieszka; Harańczyk, Maciej; Puzyn, Tomasz

doi:10.1016/j.atmosenv.2013.02.052

Cited by 10 publications

(3 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These properties are generally described by global parameters like global half-lives in air and soil, organic carbon-water partition coefficients, etc. For some chemicals where robust experimental data are lacking, these parameters are highly uncertain (Zhang et al, 2010;Odziomek et al, 2013;Yue & Li, 2013). To our knowledge, the sensitivity of such parameters on reemissions was scarcely investigated.…”

Section: Introductionmentioning

confidence: 98%

Identification of sensitive parameters in the modeling of SVOC reemission processes from soil to atmosphere

Loizeau¹,

Ciffroy²,

Roustan³

et al. 2014

Science of The Total Environment

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 98%

Identification of sensitive parameters in the modeling of SVOC reemission processes from soil to atmosphere

Loizeau¹,

Ciffroy²,

Roustan³

et al. 2014

Science of The Total Environment

View full text Add to dashboard Cite

“…Zhang et al 14 show that a given chemical’s assessed potential for bioaccumulation and long-range transport can differ depending on which property prediction tools are used. Similarly, Odziomek et al 15 found that a model yields widely divergent values for persistence and long-range environmental transport potential if the input K AW is calculated from estimated K OA and K OW or if it is calculated from an estimated Henry’s law constant (see section Property Data in Chemical Assessments for the two ways of calculations).…”

Section: Introductionmentioning

confidence: 99%

Retrieval, Selection, and Evaluation of Chemical Property Data for Assessments of Chemical Emissions, Fate, Hazard, Exposure, and Risks

Zhang

Men

et al. 2022

ACS Environ. Au

View full text Add to dashboard Cite

Reliable chemical property data are the key to defensible and unbiased assessments of chemical emissions, fate, hazard, exposure, and risks. However, the retrieval, evaluation, and use of reliable chemical property data can often be a formidable challenge for chemical assessors and model users. This comprehensive review provides practical guidance for use of chemical property data in chemical assessments. We assemble available sources for obtaining experimentally derived and in silico predicted property data; we also elaborate strategies for evaluating and curating the obtained property data. We demonstrate that both experimentally derived and in silico predicted property data can be subject to considerable uncertainty and variability. Chemical assessors are encouraged to use property data derived through the harmonization of multiple carefully selected experimental data if a sufficient number of reliable laboratory measurements is available or through the consensus consolidation of predictions from multiple in silico tools if the data pool from laboratory measurements is not adequate.

show abstract

“…Partition coefficients used in those screening models are inter‐related. The value of the air–water partition coefficient ( K AW ) can be estimated using the ratio of the vapor pressure to water solubility or the ratio of the octanol–air partition coefficient ( K OA ) to the octanol–water partition coefficient ( K OW ) . The model outcomes could be greatly improved by providing experimentally measured partition coefficients.…”

mentioning

confidence: 99%

Evaluation of Long‐Range Transport Potential of Selected Brominated Flame Retardants with Measured 1‐Octanol–Air Partition Coefficients

Lee

Kwon

2016

Bulletin Korean Chem Soc

View full text Add to dashboard Cite

Various alternative flame retardants are used in many countries since polybrominated diphenyl ethers (PBDEs) were classified as persistent organic pollutants (POPs). However, difficulties in the evaluation of the long-range transport potential (LRTP) of the alternatives are related to the lack of information on their physicochemical properties, which govern their environmental fates and transport. Based on the simulation of LRTP using OECD P OV and LRTP Screening Tool, five alternative brominated flame retardants (BFRs) (hexabromobenzene [HBB], 2,3,4,5,6-pentabromotoluene [PBT], 2,3,4,5,6-pentabromoethyl benzene [PBEB], 2-ethylhexyl 2,3,4,5-tetrabromobenzoate [TBB], and 1,2,4,5-tetrabromo-3,6dimethylbenzene [TBX]), and 3 PBDEs (BDE-28, BDE-47, and BDE-99) were chosen to perform a refined assessment. This was done using an experimentally measured 1-octanol-air partition coefficient (K OA ) for the calculation of the air-water partition coefficient (K AW ) required for the model. The four selected alternative BFRs (HBB, PBT, PBEB, TBX) have K OA values close to the in silico estimation used in the screening evaluation. On the other hand, the measured K OA value for TBB was two orders of magnitude lower than the estimated value used in the screening simulation. The refined simulation showed that characteristic travel distance (CTD) and transfer efficiency (TE) for HBB, PBT, PBEB, and TBX were greater than those for BDE-28, whereas CTD and TE for TBB were lower than those for BDE-28. This suggested that TBB has a lower LRTP than BDE-28, considering the refined partition coefficients. a Values of log K OW , log K AW , and log K OA are from Refs 21,22,24, respectively. b Values of log K OW , log K AW , and log K OA are from Refs 21,22 and measured in this study, respectively. c Values of log K OW , log K AW , and log K OA are from Refs 22,23,24, respectively. d Values of log K OW , log K AW , and log K OA are from Refs 22,23, respectively.

show abstract

Reliability of environmental fate modeling results for POPs based on various methods of determining the air/water partition coefficient (log KAW)

Cited by 10 publications

References 36 publications

Identification of sensitive parameters in the modeling of SVOC reemission processes from soil to atmosphere

Identification of sensitive parameters in the modeling of SVOC reemission processes from soil to atmosphere

Retrieval, Selection, and Evaluation of Chemical Property Data for Assessments of Chemical Emissions, Fate, Hazard, Exposure, and Risks

Evaluation of Long‐Range Transport Potential of Selected Brominated Flame Retardants with Measured 1‐Octanol–Air Partition Coefficients

Contact Info

Product

Resources

About