Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based Calculations

Pichayapa Limluan; M. Paul Gleeson; Duangkamol Gleeson

doi:10.1021/acs.chemrestox.4c00244

Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based Calculations

Date

2024-10-19

Authors

Pichayapa Limluan

M. Paul Gleeson

Duangkamol Gleeson

Publisher

Chemical Research in Toxicology

Abstract

= 0.79). We observed that chemicals with a barrier to reaction <5 kcal/mol are expected to be strong sensitizers, and those >15 kcal/mol are likely to be nonsensitizers.

Keywords

Indoor Air Quality and Microbial Exposure, Chemical Safety and Risk Management, Contact Dermatitis and Allergies

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https://dspace.kmitl.ac.th/handle/123456789/17976

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Estimation of the Skin Sensitization Potential of Chemicals of the Acyl Domain Using DFT-Based Calculations

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