Nontarget Screening and Identification of Novel Per-and Polyfluoroalkyl Substances in Cosmetics Using Ultra-High Performance Liquid Chromatography-High-Resolution Mass Spectrometry
10.19756/j.issn.0253-3820.241334
- VernacularTitle:超高效液相色谱-高分辨质谱非靶向筛查化妆品中新型全氟和多氟烷基化合物
- Author:
Xin-Ling LI
1
;
Tao YANG
;
Wen-Yao LIANG
;
Jian-Hua TAN
;
Xian-Zhi PENG
Author Information
1. 中国科学院广州地球化学研究所,先进环境装备与污染防治技术全国重点实验室,广州 510640;中国科学院大学,北京 100049
- Keywords:
Per-and polyfluoroalkyl substances;
Cosmetics;
Ultra-high performance liquid chromatography-high-resolution mass spectrometry;
Kendrick mass defect;
Nontarget screening
- From:
Chinese Journal of Analytical Chemistry
2025;53(4):640-651,中插23-中插28
- CountryChina
- Language:Chinese
-
Abstract:
Cosmetics may be an important source of human exposure to per-and polyfluoroalkyl substances(PFASs),posing risks to human health.In this study,a nontarget screening method for PFASs in cosmetics was developed using ultra-high performance liquid chromatography-high-resolution mass spectrometry(UHPLC-Q-Orbitrap HRMS)based on the Kendrick mass defect(KMD).The sample was extracted by ultrasonic assisted extraction prior to being analyzed by UHPLC-Q-Orbitrap HRMS.Acquisition of HRMS data was achieved in both full scan and data-dependent(Full MS/dd MS2)mode.The data collected by HRMS were imported into an in-lab built R script for processing.Samples retained the mass spectra peaks with KMD values in the range of 0.85-1 or 0-0.15 for in-and out-of-library matching;when KMD deviation(δKMD)<0.001 and CF 2 mass error(δMS)<15 ppm,it was considered as a potential PFASs homologues.According to matches of parent ions(MS),fragment ions(MS2)and retention time(RT)with the in-house built PFASs database,the screened and identified potential PFASs were categorized to 5 confidence levels(CL1-CL5).A total of 15 kinds of PFASs homologues with confidence level of CL3 and above were screened from 13 cosmetics products and 8 cosmetic raw materials,including perfluoroalkyl alcohol,hydroperfluoroalkyl sulfonic acid,chloroperfluoroalkyl sulfonic acid,etc.with concentrations ranging from 1.9 ng/g to 98.1 ng/g.The nontarget screening method could be used to screen and identify PFASs homologues feasibly and therefore provided data basis for management and control of PFASs addition in cosmetics.
