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Developing Predictive Models for Carrying Ability of Micro-Plastics towards Organic Pollutants.

ABSTRACT: Microplastics, which have been frequently detected worldwide, are strong adsorbents for organic pollutants and may alter their environmental behavior and toxicity in the environment. To completely state the risk of microplastics and their coexisting organics, the adsorption behavior of microplastics is a critical issue that needs to be clarified. Thus, the microplastic/water partition coefficient (log K_d) of organics was investigated by in silico method here. Five log K_d predictive models were developed for the partition of organics in polyethylene/seawater, polyethylene/freshwater, polyethylene/pure water, polypropylene/seawater, and polystyrene/seawater. The statistical results indicate that the established models have good robustness and predictive ability. Analyzing the descriptors selected by different models finds that hydrophobic interaction is the main adsorption mechanism, and ?-? interaction also plays a crucial role for the microplastics containing benzene rings. Hydrogen bond basicity and cavity formation energy of compounds can determine their partition tendency. The distinct crystallinity and aromaticity make different microplastics exhibit disparate adsorption carrying ability. Environmental medium with high salinity can enhance the adsorption of organics and microplastics by increasing their induced dipole effect. The models developed in this study can not only be used to estimate the log K_d values, but also provide some necessary mechanism information for the further risk studies of microplastics.

SUBMITTER: Wei X

PROVIDER: S-EPMC6539320 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

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Developing Predictive Models for Carrying Ability of Micro-Plastics towards Organic Pollutants.

Wei Xiaoxuan X Li Miao M Wang Yifei Y Jin Lingmin L Ma Guangcai G Yu Haiying H

Molecules (Basel, Switzerland) 20190508 9

Microplastics, which have been frequently detected worldwide, are strong adsorbents for organic pollutants and may alter their environmental behavior and toxicity in the environment. To completely state the risk of microplastics and their coexisting organics, the adsorption behavior of microplastics is a critical issue that needs to be clarified. Thus, the microplastic/water partition coefficient (log Kd) of organics was investigated by in silico method here. Five log K< ...[more]

PMID: 31072022

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Project description:BackgroundGroundwater is a main drinking-water source for Chinese rural residents. The overall pollution status of organic micropollutants (OMPs) and metals in the groundwater and corresponding health risks are unknown.ObjectivesOur objective was to comprehensively screen for and assess the health risks of OMPs and metals in groundwater of rural areas in China where groundwater is used for drinking so as to provide a benchmark for monitoring and improving groundwater quality in future developments.MethodsOne hundred sixty-six groundwater samples were collected in the rural areas of China, and 1,300 OMPs and 25 metals were screened by GC-MS, LC-QTOF/MS, and ICP-MS analysis. To assess the noncarcinogenic and carcinogenic risks of the detected pollutants, missing toxicity threshold values were extrapolated from existing databases or predicted by quantitative structure-activity relationship (QSAR) models. Monte Carlo simulation was performed to account for uncertainties in the exposure parameters and toxicity thresholds.ResultsTwo hundred thirty-three OMPs and 25 metals were detected from the 166 samples. The concentration summation for the detected OMPs ranged from 2.9 to 1.7×105ng/L among the different sampling sites. Cumulative noncarcinogenic risks for the OMPs were estimated to be negligible. However, high metal risks were calculated in 23% of the sites. Forty-two carcinogens (including 38 OMPs) were identified and the cumulative carcinogenic risks in 34% of the sites were calculated to be >10-4 (i.e., one excess cancer case in a population of 10 thousand people). The carcinogenic risks were estimated to be mainly associated with exposures to the metals, which were calculated to contribute 79% (0-100%) of the cumulative carcinogenic risks.DiscussionThe overall status of OMPs and metals pollution in the groundwater and the corresponding health risks were determined preliminarily, which may provide a benchmark for future efforts in China to ensure the safety of drinking water for the local residents in rural areas. The joint application of QSARs and Monte Carlo simulation provided a feasible way to comprehensively assess the health risks of the large and ever-increasing number of pollutants detected in the aquatic environment. https://doi.org/10.1289/EHP6483.

Dataset Information

Developing Predictive Models for Carrying Ability of Micro-Plastics towards Organic Pollutants.

Publications

Developing Predictive Models for Carrying Ability of Micro-Plastics towards Organic Pollutants.

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