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A technique combining ultrasonic-assisted Fenton oxidation for the degradation of tri(2-chloroethyl) phosphate (TCEP) was developed. The Box-Behnken response surface method was used to optimize the reaction parameters. The degradation pathways and ecological toxicity changes of TCEP were investigated using density functional theory (DFT) calculations, liquid chromatography-mass spectrometry (LC-MS) analysis, and toxicity software (T.E.S.T.). The results indicated that under optimal conditions (initial pH = 3, ultrasonic power of 360W, and oxidant dosage of 400mg/L), the ultrasonic-Fenton system was capable of effectively degrading TCEP, achieving a degradation rate of 85.8%. Reactive species in the system, such as hydroxyl radicals, preferentially attacked the reaction sites in the TCEP molecules with lower Laplace bond order (LBO) values (weaker chemical bonds), higher negative surface electrostatic potential (ESP) values (higher electron density), and lower reaction energy barriers (easier reaction occurrence), such as the P-O bond cleavage energy barrier of 126.56kJ/mol and the dechlorination reaction energy barrier of 150.79kJ/mol. LC-MS analysis confirmed that the primary degradation pathways of TCEP involved P-O bond cleavage and dechlorination. Toxicity assessment showed that TCEP itself exhibited high bioaccumulation potential and mutagenicity. Hydroxylated intermediates generated during the initial degradation phase exhibited significantly increased toxicity, with the oral LD₅₀ in rats reaching the "toxic" level defined by T.E.S.T. (LD₅₀<50mg/kg), and potential developmental toxicity. However, toxicity was significantly reduced after complete mineralization. The predictive modeling approach provided convenient and effective theoretical support for the degradation pathways and ecological toxicity evaluation of TCEP.

, authors=Rong LI, Lu-cheng ZHANG, Ming-qing ZHANG^*, Zi-hui XU, authorsList=Rong LI, Lu-cheng ZHANG, Ming-qing ZHANG, Zi-hui XU, authorCompany=null, correspAuthors=Ming-qing ZHANG, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1314922156845265393, articleId=1314922156006404588, tenantId=1146029695717560320, journalId=1234093305789726721, language=CN, title=超声-Fenton氧化三（2-氯乙基）磷酸酯的实验与DFT计算, columnId=1234106386565624579, journalTitle=中国环境科学, columnName=水污染与控制, runingTitle=null, highlight=null, articleAbstract=

建立了一种超声耦合Fenton氧化降解三（2-氯乙基）磷酸酯（TCEP）的技术，采用Box-Behnken响应面法优化反应参数，结合密度泛函理论（DFT）计算、液相色谱-质谱（LC-MS）分析及毒性软件（T.E.S.T.）评估，探究TCEP的降解路径与生态毒性变化．结果表明，在初始pH=3、超声功率360W、氧化剂投加量400mg/L的最佳条件下，超声-Fenton技术可有效降解TCEP，降解率达85.8%．体系中的羟基自由基等活性物质优先攻击TCEP分子中拉普拉斯键级（LBO）值较低（化学键较弱）、表面静电势（ESP）负值较高（电子云密度较大）以及反应能垒较低（反应更易发生）的反应位点（如P-O键断裂的反应能垒126.56kJ/mol、脱氯反应的反应能垒150.79kJ/mol）；结合LC-MS分析证实TCEP降解的主要途径为P-O键断裂和脱氯反应．毒性评估显示，TCEP本身具有高生物累积性和诱变性，降解初期生成的羟化中间体毒性显著增强，其大鼠口服半数致死剂量（LD₅₀）达到T.E.S.T.定义的“有毒”级别（LD₅₀<50mg/kg），并可能引发发育毒性，而完全矿化后毒性显著降低．采用的模型预测方法为TCEP的降解途径和生态毒性评估提供了理论支撑．

, authors=李荣, 张路成, 张明青^*, 徐子惠, authorsList=李荣, 张路成, 张明青, 徐子惠, authorCompany=null, correspAuthors=张明青, authorNote=, correspAuthorsNote=, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=QASY0lp2SZWdNBxl8TFrGg==, magXml=mJeCtAgsy67pWjppiDMCCQ==, pdfUrl=null, pdf=HohfGpSTE5WlvwJVSDnAiA==, pdfFileSize=1982929, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=24qDia2dVkBVgDp+jOoiWA==, mapNumber=null, fund=null)}, authors=[Author(id=1314922157344387574, tenantId=1146029695717560320, journalId=1234093305789726721, articleId=1314922156006404588, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=2648735530@qq.com, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1314922157436662264, tenantId=1146029695717560320, journalId=1234093305789726721, articleId=1314922156006404588, authorId=1314922157344387574, language=EN, stringName=Rong LI, firstName=Rong, middleName=null, lastName=LI, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=null, address=School of Environment and Surveying and Mapping, China University of Mining and Technology, Xuzhou 221000, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1314922157507965434, tenantId=1146029695717560320, journalId=1234093305789726721, articleId=1314922156006404588, authorId=1314922157344387574, language=CN, stringName=李荣, firstName=null, middleName=null, lastName=null, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=null, address=中国矿业大学环境与测绘学院，江苏 徐州 221000, bio={"content":"

李荣（2002-），女，江西九江人，中国矿业大学硕士研究生，主要从事水污染高级氧化技术方向研究．2648735530@qq.com.

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李荣（2002-），女，江西九江人，中国矿业大学硕士研究生，主要从事水污染高级氧化技术方向研究．2648735530@qq.com.

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