FRCD: A comprehensive food risk component database with molecular scaffold, chemical diversity, toxicity, and biodegradability analysis. (15th July 2020)

• Record Type: Journal Article
• Authors: Zhang, Dachuan; Gong, Linlin; Ding, Shaozhen; Tian, Ye; Jia, Cancan; Liu, Dongliang; Han, Mengying; Cheng, Xingxiang; Sun, Dandan; Cai, Pengli; Tian, Yu; Yuan, Le; Tu, Weizhong; Chen, Junni; Wu, Aibo; Hu, Qian-Nan
• Is Part Of: Food chemistry. Volume 318(2020)
• Publication Date: 2020-07-15
• Subjects: Food toxin -- Cheminformatics -- Bioinformatics -- Scaffold analysis -- Chemical diversity; Food -- Analysis -- Periodicals; Food -- Composition -- Periodicals; 664
• DOI: 10.1016/j.foodchem.2020.126470
• Languages: English
• ISSNs: 0308-8146

Abstract

Highlights: Food risk components include heavy metals, pollutants, toxins, residues & additives. We developed a comprehensive database for these food risk components. The database comprised 12, 018 compounds from 152, 737 literature reports. We analyzed molecular scaffold, chemical diversity, toxicity & biodegradability. Multiple structure- and text-based search functions were implemented. Abstract: The presence of natural toxins, pesticide residues, and illegal additives in food products has been associated with a range of potential health hazards. However, no systematic database exists that comprehensively includes and integrates all research information on these compounds, and valuable information remains scattered across numerous databases and extensive literature reports. Thus, using natural language processing technology, we curated 12, 018 food risk components from 152, 737 literature reports, 12 authoritative databases, and numerous related regulatory documents. Data on molecular structures, physicochemical properties, chemical taxonomy, absorption, distribution, metabolism, excretion, toxicity properties, and physiological targets within the human body were integrated to afford the comprehensive food risk component database (FRCD, http://www.rxnfinder.org/frcd/ ). We also analyzed the molecular scaffold and chemical diversity, in addition to evaluating the toxicity and biodegradability of the food risk components. The FRCD could be considered a highly promising tool for future food safety studies.