A risk classification strategy for migrants of food contact material combined with three (Q)SAR tools in silico

Xin Ma; Haixia Sui; Xuechun Sun; Muhammad Mujahid Ali; Augustine Atta Debrah; Zhenxia Du

doi:10.1016/j.jhazmat.2021.126422

A risk classification strategy for migrants of food contact material combined with three (Q)SAR tools in silico

J Hazard Mater. 2021 Oct 5:419:126422. doi: 10.1016/j.jhazmat.2021.126422. Epub 2021 Jun 17.

Authors

Xin Ma¹, Haixia Sui², Xuechun Sun¹, Muhammad Mujahid Ali¹, Augustine Atta Debrah¹, Zhenxia Du³

Affiliations

¹ College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China.
² China National Center for Food Safety Risk Assessment, Beijing 100022, China.
³ College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China; Beijing Key Laboratory of Environmentally Harmful Chemical Analysis, Beijing University of Chemical Technology, Beijing 100029, China. Electronic address: duzx@mail.buct.edu.cn.

PMID: 34182426
DOI: 10.1016/j.jhazmat.2021.126422

Abstract

The chemical constituents in food contact materials (FCMs) may transfer into food during the contact, which may pose potential risk to humans. So, it is important to evaluate the safety of FCMs. Due to the advantages of cost-effectiveness and high throughput, (Q)SAR tools have been gradually used for risk assessment. In this work, a risk classification strategy for migrants of food contact materials combined with three (Q)SAR tools was developed based on a single endpoint (Mutagenicity) assessment and risk matrix approach, respectively. 419 migrants existing in a self-built toxicology database beneficial from Python crawler technology were evaluated. 5 toxic hazard ranks and 4 risk ranks were obtained for single endpoint assessment and risk matrix respectively, with 21 substances assigned as Toxic hazard Class I and 43 substances assigned as RISK Ⅰ which need the highest safety concern. Besides, for the Toxic hazard Class I substances assessed by the single endpoint, 19 of them were confirmed experimentally, and all of them were overlapped in the RISK Ⅰ substances, which suggests the effectiveness and reliability of this strategy.

Keywords: (Q)SAR tools; Food contact materials; Migrants; Mutagenicity; Risk matrix.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation
Food Packaging*
Humans
Mutagenicity Tests
Mutagens*
Reproducibility of Results
Risk Assessment

Substances

Mutagens