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Integrated Testing Strategy for the Safety of Botanical Ingredients: A Case Study with German Chamomile Constituents

Integrated Testing Strategy for the Safety of Botanical Ingredients: A Case Study with German... Introduction: German chamomile is a botanical ingredient commonly used in cosmetics, thus determination of skin sensitization effects of German chamomile constituents is critical for the safety of consumers. Nonetheless, a systematic investigation of skin sensitization potential of chamomile constituents is lacking. Non-animal methods for skin sensitization hazard evaluation have been progressively accepted as attractive alternatives to conventional animal models, especially when used in an integrated fashion.Materials and Methods: In the present work, 30 constituents of German chamomile were investigated for skin sensitization using in silico, in chemico, and in vitro methods, including classification-quantitative structure–activity relationship (c-QSAR) models (ADMET predictor and CASE Ultra), an expert knowledge-based system (Derek Nexus), the Direct Peptide Reactivity Assay (DPRA), the high-throughput assay with dansylated cysteamine (HTS-DCYA), the KeratinoSens™ assay, and the human Cell Line Activation Test (h-CLAT).Results and Discussion: Identical classification was found for 14 compounds upon comparison between computational and experimental methods. Seven compounds (umbelliferone, apigenin, kaempferol, isorhamnetin, nerol, α-terpinene, and carvone) were positive in both models, that is, in silico and experimental settings. Seven other compounds (caffeic acid, t-ferulic acid, cosemetin, hyperoside, α-terpineol, α-bisabolol, and chamazulene) were determined to be non-sensitizers instead.Conclusions: Among the compounds positive in experimental settings, umbelliferone and farnesene should be regarded as a potential concern because of their positive classification and significant concentration in German chamomile. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied In Vitro Toxicology Mary Ann Liebert

Integrated Testing Strategy for the Safety of Botanical Ingredients: A Case Study with German Chamomile Constituents

Integrated Testing Strategy for the Safety of Botanical Ingredients: A Case Study with German Chamomile Constituents

Applied In Vitro Toxicology , Volume 7 (3): 15 – Sep 1, 2021

Abstract

Introduction: German chamomile is a botanical ingredient commonly used in cosmetics, thus determination of skin sensitization effects of German chamomile constituents is critical for the safety of consumers. Nonetheless, a systematic investigation of skin sensitization potential of chamomile constituents is lacking. Non-animal methods for skin sensitization hazard evaluation have been progressively accepted as attractive alternatives to conventional animal models, especially when used in an integrated fashion.Materials and Methods: In the present work, 30 constituents of German chamomile were investigated for skin sensitization using in silico, in chemico, and in vitro methods, including classification-quantitative structure–activity relationship (c-QSAR) models (ADMET predictor and CASE Ultra), an expert knowledge-based system (Derek Nexus), the Direct Peptide Reactivity Assay (DPRA), the high-throughput assay with dansylated cysteamine (HTS-DCYA), the KeratinoSens™ assay, and the human Cell Line Activation Test (h-CLAT).Results and Discussion: Identical classification was found for 14 compounds upon comparison between computational and experimental methods. Seven compounds (umbelliferone, apigenin, kaempferol, isorhamnetin, nerol, α-terpinene, and carvone) were positive in both models, that is, in silico and experimental settings. Seven other compounds (caffeic acid, t-ferulic acid, cosemetin, hyperoside, α-terpineol, α-bisabolol, and chamazulene) were determined to be non-sensitizers instead.Conclusions: Among the compounds positive in experimental settings, umbelliferone and farnesene should be regarded as a potential concern because of their positive classification and significant concentration in German chamomile.

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Publisher
Mary Ann Liebert
Copyright
Copyright 2021, Mary Ann Liebert, Inc., publishers
ISSN
2332-1512
eISSN
2332-1539
DOI
10.1089/aivt.2021.0002
Publisher site
See Article on Publisher Site

Abstract

Introduction: German chamomile is a botanical ingredient commonly used in cosmetics, thus determination of skin sensitization effects of German chamomile constituents is critical for the safety of consumers. Nonetheless, a systematic investigation of skin sensitization potential of chamomile constituents is lacking. Non-animal methods for skin sensitization hazard evaluation have been progressively accepted as attractive alternatives to conventional animal models, especially when used in an integrated fashion.Materials and Methods: In the present work, 30 constituents of German chamomile were investigated for skin sensitization using in silico, in chemico, and in vitro methods, including classification-quantitative structure–activity relationship (c-QSAR) models (ADMET predictor and CASE Ultra), an expert knowledge-based system (Derek Nexus), the Direct Peptide Reactivity Assay (DPRA), the high-throughput assay with dansylated cysteamine (HTS-DCYA), the KeratinoSens™ assay, and the human Cell Line Activation Test (h-CLAT).Results and Discussion: Identical classification was found for 14 compounds upon comparison between computational and experimental methods. Seven compounds (umbelliferone, apigenin, kaempferol, isorhamnetin, nerol, α-terpinene, and carvone) were positive in both models, that is, in silico and experimental settings. Seven other compounds (caffeic acid, t-ferulic acid, cosemetin, hyperoside, α-terpineol, α-bisabolol, and chamazulene) were determined to be non-sensitizers instead.Conclusions: Among the compounds positive in experimental settings, umbelliferone and farnesene should be regarded as a potential concern because of their positive classification and significant concentration in German chamomile.

Journal

Applied In Vitro ToxicologyMary Ann Liebert

Published: Sep 1, 2021

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