Chapter 12
Application of Computational Methods
for the Safety Assessment of Food
Ingredients
Patra Volarath, Yu (Janet) Zang and Shruti V. Kabadi
Abstract At the Office of Food Additive Safety (OFAS) in the Center for Food
Safety and Applied Nutrition at the United States Food and Drug Administration,
scientists review toxicological data submitted by industry or published in scientific journals as a part of premarket safety assessments of food ingredients. OFAS
also reviews relevant safety data during postmarket assessments of food ingredients as new toxicological data or exposure information become available. OFAS is
committed to maintaining a high standard of science-based safety reviews and to
staying abreast of novel computational approaches used by industry that could add
value to improve safety assessments of food ingredients. In this chapter, we discuss
some computational approaches, including quantitative structure–activity relationships, toxicokinetic modeling and simulation, and bioinformatics, as well as OFAS’s
in-house food ingredient knowledgebase. We describe the scientific utility of these
computational approaches for improving the efficiency of the review process and
reducing uncertainties in decisions about the safe use of food ingredients and highlight some challenges with their use for food ingredient safety assessments.
Keywords QSAR · SAR · TK/PBTK · Database · Bioinformatics · Food
ingredients · Safety · Allergenicity · IVIVE
P. Volarath (B) · Y. (Janet) Zang · S. V. Kabadi
FDA/CFSAN/OFAS, 5001 Campus Drive, HFS 275, College Park, MD 20740, USA
e-mail: Patra.Volarath@fda.hhs.gov
Y. (Janet) Zang
e-mail: Yu.Zang@fda.hhs.gov
S. V. Kabadi
e-mail: Shruti.Kabadi@fda.hhs.gov
© This is a U.S. government work and not under copyright protection in the U.S.; foreign
copyright protection may apply 2019
H. Hong (ed.), Advances in Computational Toxicology, Challenges and Advances
in Computational Chemistry and Physics 30,
https://doi.org/10.1007/978-3-030-16443-0_12
233
Application of Computational Methods
for the Safety Assessment of Food
Ingredients
Patra Volarath, Yu (Janet) Zang and Shruti V. Kabadi
Abstract At the Office of Food Additive Safety (OFAS) in the Center for Food
Safety and Applied Nutrition at the United States Food and Drug Administration,
scientists review toxicological data submitted by industry or published in scientific journals as a part of premarket safety assessments of food ingredients. OFAS
also reviews relevant safety data during postmarket assessments of food ingredients as new toxicological data or exposure information become available. OFAS is
committed to maintaining a high standard of science-based safety reviews and to
staying abreast of novel computational approaches used by industry that could add
value to improve safety assessments of food ingredients. In this chapter, we discuss
some computational approaches, including quantitative structure–activity relationships, toxicokinetic modeling and simulation, and bioinformatics, as well as OFAS’s
in-house food ingredient knowledgebase. We describe the scientific utility of these
computational approaches for improving the efficiency of the review process and
reducing uncertainties in decisions about the safe use of food ingredients and highlight some challenges with their use for food ingredient safety assessments.
Keywords QSAR · SAR · TK/PBTK · Database · Bioinformatics · Food
ingredients · Safety · Allergenicity · IVIVE
P. Volarath (B) · Y. (Janet) Zang · S. V. Kabadi
FDA/CFSAN/OFAS, 5001 Campus Drive, HFS 275, College Park, MD 20740, USA
e-mail: Patra.Volarath@fda.hhs.gov
Y. (Janet) Zang
e-mail: Yu.Zang@fda.hhs.gov
S. V. Kabadi
e-mail: Shruti.Kabadi@fda.hhs.gov
© This is a U.S. government work and not under copyright protection in the U.S.; foreign
copyright protection may apply 2019
H. Hong (ed.), Advances in Computational Toxicology, Challenges and Advances
in Computational Chemistry and Physics 30,
https://doi.org/10.1007/978-3-030-16443-0_12
233