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Structural Characterization and aquatic toxicity Prediction of Esters

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Chinese Journal of Structural Chemistry 2021年第6期40卷 711-721,683页

作者： LI Jian-Feng LIAO Li-Min College of Chemistry and Chemical Engineering Neijiang Normal UniversityNeijiang 641100China Key Laboratory of Fruit Waste Treatment and Resource Recycling of Sichuan Provincial College Neijiang 641100China

Based on the three-dimensional structures of the compounds,the structures of 48 ester compounds were expressed *** multiple linear regression and partial least-squares regression,the relationship models between ester compound structures and aquatic toxicity log(1/IGC50)were *** correlation coefficients(R2)of the models were 0.9974 and 0.9940,and the standard deviations(SD)were 0.0469 and 0.0646,*** stability of the models was evaluated by the leave-one-out internal *** correlation coefficients(RCV2)of the models of interactive tests were 0.9939 and 0.8952,and the standard deviation(SDCV)was 0.0715 and 0.0925,*** external samples were used to test the predictive ability of the models,and the correlation coefficients(Rtest2)of the external predictions were 0.9955 and 0.9955,and the standard deviations(SDtest)were 0.0720 and 0.0716,*** molecular structure descriptors could successfully represent the structural characteristics of the compounds,and the built models had good fitting effects,strong stability and high prediction *** present study has a good reference value for the study of the structure-toxicity relationship of toxic compounds in the environment.

关键词： ester compounds structural characterization aquatic toxicity simulation prediction

Next generation per-and poly-fluoroalkyl substances:Status and trends,aquatic toxicity,and risk assessment

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Eco-Environment & Health 2022年第2期1卷 117-131页

作者： Hannah Mahoney Yuwei Xie Markus Brinkmann John P.Giesy Toxicology Center University of SaskatchewanSaskatoonSaskatchewanS7N 5B3Canada School of Environment and Sustainability University of SaskatchewanSaskatoonSaskatchewanS7N 5C8Canada Global Institute for Water Security University of SaskatchewanSaskatoonSaskatchewanS7N 3H5Canada Centre for Hydrology University of SaskatchewanSaskatoonSaskatchewanS7N 1K2Canada Department of Veterinary Biomedical Sciences University of SaskatchewanSaskatoonSaskatchewanCanada Department of Integrative Biology and Center for Integrative Toxicology Michigan State UniversityEast LansingMIUSA Department of Environmental Science Baylor UniversityWacoTXUSA

Widespread application of poly-and per-fluoroalkyl substances(PFAS)has resulted in some substances being ubiquitous in environmental *** and their resistance to degradation have allowed them to accumulate in wildlife and humans with potential for toxic *** specific substances of concern have been phased-out or banned,other PFAS that are emerging as alternative substances are still produced and are being released into the *** review focuses on describing three emerging,replacement PFAS:perfluoroethylcyclohexane sulphonate(PFECHS),6:2 chlorinated polyfluoroalkyl ether sulfonate(6:2 Cl-PFAES),and hexafluoropropylene oxide dimer acid(HFPO-DA).By summarizing their physicochemical properties,environmental fate and transport,and toxic potencies in comparison to other PFAS compounds,this review offers insight into the viabilities of these chemicals as replacement *** the chemical scoring and ranking assessment model,the relative hazards,uncertainties,and data gaps for each chemical were quantified and related to perfluorooctane sulfonic acid(PFOS)and perfluorooctanoic acid(PFOA)based on their chemical and uncertainty *** substances were ranked PFOS>6:2 Cl-PFAES>PFOA>HFPO-DA>PFECHS according to their potential toxicity and PFECHS>HFPO-DA>6:2 Cl-PFAES>PFOS>PFOA according to their need for future *** future uses of PFAS remain uncertain in the face of governmental regulations and production bans,replacement PFAS will continue to emerge on the world market and in the environment,raising concerns about their general lack of information on mechanisms and toxic potencies.

关键词： PFAS Replacement PFAS Emerging contaminants aquatic toxicity Chemical scoring

Influence of dissolved organic carbon on multimedia distribution and toxicity of fipronil and its transformation products in lotic waterways

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Journal of Environmental Sciences 2023年第8期130卷 52-64页

作者： Weizong Li Hao Hu Fen Liu Huizhen Li Jing You School of Environment and Guangdong Key Laboratory of Environmental Pollution and Health Jinan UniversityGuangzhou 511443China

Environmental fate and ecological impacts of fipronil and its transformation products(FIPs)in aquatic environment have caused worldwide attention,however,the influence of dissolved organic carbon(DOC)on multimedia distribution,bioavailability,and toxicity of FIPs in field waterways was largely ***,we collected 11 companion water and sediment samples along a lotic stream in Guangzhou,South *** were ubiquitous with total water concentrations ranging from 1.22 to 43.2 ng/L(14.8±12.9 ng/L)and fipronil sulfone was predominant in both water and *** than 70%of FIPs in aqueous phase were bound to DOC and the KDOC values of FIPs were approximately 1–2 orders of magnitude higher than K_(d-s)/K_(OC),emphasizing the significance of DOC in phase partitioning and transport of FIPs in aquatic *** and sediment samples were more toxic to Chironomus dilutus than Hyallela azteca,and FIPs(especially fipronil sulfone)pronouncedly contributed toxicity to *** units(TU)based on freely dissolved concentrations in water determined by solid phase microextraction significantly improved toxicity estimation of FIPs to the invertebrates compared to TUs based on aqueous *** present study highlights the significance of DOC association on fate and ecological risk of hydrophobic insecticides in lotic ecosystem.

关键词： Hydrophobic organic contaminant Bioavailability Partitioning aquatic toxicity Passive sampler

Pharmaceutical compounds in aquatic environment in China： locally screening and environmental risk assessment

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Frontiers of Environmental Science & Engineering 2015年第3期9卷 394-401页

作者： Yongshan CHEN Xiuping XI Gang YU Qiming CAO Bin WANG Franfois VINCE Youwei HONG Key Laboratory of Urban Environment and Health Institute of Urban Environment Chinese Academy of Sciences Xiamen 361021 China School of Environment THU-VEOLIA Joint Research Center for Advanced Environmental Technology Tsinghua University Beijing 100084 China

An environmental risk assessment was performed for pharmaceutical compounds present in the aquatic environment of China. Predicted environmental concentration （PEC） of the compounds were calculated according to European Medicines Evaluation Agency （EMEA） guidelines. Available ecotoxicological data compromised by applying a very conservative assessment factor （AF） were employed to calculate the predicted noeffect concentration （PNEC）. The screening principle and the risk assessment were based on risk quotient （RQ）, which derived from the PEC and related PNEC values. PEC results indicated that all the compounds except sulfadimethoxine and levocamitine, should carry out phase II risk assessment in EMEA guideline. RQ values suggested that more than 36 pharmaceuticals may be imposed health threats to the aquatic environment; especially the antibiotic therapeutic class including amoxicillin, sulfasalazine, trimethoprim, oxytetracycline and erythromycin showed high RQ values. These substances with high RQ value （RQ≥ 1） were regarded as top- priority pharmaceuticals for control in the aquatic environment of China. However, the antibiotic substances which had low risk quotient （RQ 〈 1）, should be reassessed by its potentially induced resistance under low concentration in future.

关键词： pharmaceuticals aquatic environment risk assessment aquatic toxicity risk quotient

Endocrine disruptors in teleosts:Evaluating environmental risks and biomarkers

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Aquaculture and Fisheries 2021年第1期6卷 1-26页

作者： Sonika Kar Prabhaker Sangem Narlagiri Anusha Balasubramanian Senthilkumaran Department of Animal Biology School of Life SciencesUniversity of HyderabadP.O.Central UniversityHyderabad500046TelanganaIndia

Endocrine disruptors(EDs)are synthetic or natural chemical molecules occurring in environment that have the potential to impart adverse effects on homeostasis of endocrine axis leading to neurological,developmental,immunological and reproductive disarray at organismal level.A wide range of structurally diverse EDs such as,sex-steroid hormone mimics,pesticides and fertilizers,prevail in the environment originating from waste of industries,pharmaceutics,sewage treatment plants and *** addition,some metals,such as Cu,Hg and Zn,have endocrine disrupting potency in their metallic as well as synthesized nano-particulate *** is an increasing concern in research for the plausible threat posed by EDs that can disrupt the endocrine system in aquatic fauna as these compounds are frequently discharged or run-off into water *** are well known bio-indicators to understand toxicity of EDs as they are vulnerable to endocrine ***,EDs have the potential to affect fish-feeding higher vertebrates including mammals and subsequently human,as they make their way up on the food web pyramid due to *** light of this,several observations suggesting adverse effects of EDs and the mechanism contributing to endocrine disruption in fish are discussed extensively in this *** article highlights the necessity to choose a credible model for assessing the toxic effects exerted by ***,the toxic effects of EDs will be comprehensively reviewed with reference to sexual plasticity,neuroendocrine mechanisms,thyroid and immune modulation,gonadal development and maturation as well as changes in transcriptome/genome profile using fish models to imply ED-induced aquatic pollution in a larger *** decades now,studies on EDs have challenged traditional concepts in toxicology to develop new molecular markers to improve methodologies and to assess the ecological risks associated with field *** this regard,it is

关键词： Endocrine disruptors aquatic toxicity Teleosts Sex-steroids Pesticides Biosensors