Compositional space: A guide for environmental chemists on the identification of persistent and bioaccumulative organics using mass spectrometry.
Compositional space: A guide for environmental chemists on the identification of persistent and bioaccumulative organics using mass spectrometry.
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成分空间：环境化学家使用质谱法识别持久性和生物累积性有机物的指南。
DOI：
10.1016/j.envint.2019.05.002
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发表时间：
2019
影响因子：
11.8
通讯作者：
Jobst,KarlJ
中科院分区：
文献类型：
--
作者：
Zhang,Xianming;DiLorenzo,RobertA;Helm,PaulA;Reiner,EricJ;Howard,PhilipH;Muir,DerekCG;Sled,JohnG;Jobst,KarlJ
自2001年以来，《斯德哥尔摩公约》禁止或限制了28类卤化持久性有机污染物。在成千上万种人为化学物质中识别新的持久性有机污染物是一项重大挑战，最先进的质谱法（MS）正日益应对这一挑战。鉴定污染物分子(M)的第一步是确定其组成元素的类型和数量，即其元素组成，通过质量-电荷（M /z）测量和同位素峰的比率（M + 1，M + 2等）。并非所有元素的组合都是可能的。边界存在于组成空间中，它划分了可行的和不可能的组成以及不同的化学类别。本研究探讨了持久性有机物和生物蓄积性有机物的组成空间边界。一组~305,134个化合物（PubChem）被用来可视化F， Cl和Br化合物所占据的组成空间，根据m/zand同位素比率定义。通过对22,049种商业化学品的硅筛选鉴定，持久性生物蓄积性有机物存在于更受限制的区域，其特征是更高程度的卤化。相比之下，围绕非卤化化学品的界限无法界定。最后，开发了一个脚本工具（R代码），从高分辨率MS数据中选择潜在的pop。当应用于家用粉尘（SRM 2585）时，这种方法导致了以前未知的氟氯阻燃剂的发现。
Since 2001, twenty-eight halogenated groups of persistent organic pollutants (POPs) have been banned or restricted by the Stockholm Convention. Identifying new POPs among the hundreds of thousands of anthropogenic chemicals is a major challenge that is increasingly being met by state-of-the-art mass spectrometry (MS). The first step to identification of a contaminant molecule (M) is the determination of the type and number of its constituent elements, viz. itselemental composition, from mass-to-charge (m/z) measurements and ratios of isotopic peaks (M + 1, M + 2 etc.). Not every combination of elements is possible. Boundaries exist incompositional spacethat divides feasible and improbable compositions as well as different chemical classes. This study explores the compositional space boundaries of persistent and bioaccumulative organics. A set of ~305,134 compounds (PubChem) was used to visualize the compositional space occupied by F, Cl, and Br compounds, as defined bym/zand isotope ratios. Persistent bioaccumulative organics, identified byin silicoscreening of 22,049 commercial chemicals, reside in more constrained regions characterized by a higher degree of halogenation. In contrast, boundaries surrounding non-halogenated chemicals could not be defined. Finally, a script tool (R code) was developed to select potential POPs from high resolution MS data. When applied to household dust (SRM 2585), this approach resulted in the discovery of previously unknown chlorofluoro flame retardants.
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基于不同分配特性估计方法的化学筛选结果评估。
影响因子：
11.8
作者：
Xianming Zhang;T. Brown;F. Wania;E. Heimstad;K. Goss
通讯作者：
K. Goss
在北极熊血清中发现的数百种未识别的卤化污染物。
DOI：
10.1002/anie.201809906
发表时间：
2018-12-10
期刊：
Angewandte Chemie (International ed. in English)
影响因子：
--
作者：
Liu Y;Richardson ES;Derocher AE;Lunn NJ;Lehmler HJ;Li X;Zhang Y;Cui JY;Cheng L;Martin JW
通讯作者：
Martin JW
影响因子：
11.4
作者：
Hollender, Juliane;Schymanski, Emma L.;Ferguson, P. Lee
通讯作者：
Ferguson, P. Lee
影响因子：
7.4
作者：
Megson, David;Robson, Matthew;Reiner, Eric J.
通讯作者：
Reiner, Eric J.
影响因子：
6.2
作者：
Di Lorenzo, Robert A.;Lobodin, Vladislav V.;Jobst, Karl J.
通讯作者：
Jobst, Karl J.