城西大学機関リポジトリJURAIn silico model to predict dermal absorption of chemicals in finite dose conditions

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In silico model to predict dermal absorption of chemicals in finite dose conditions

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ID	JOS-jts.50.171
著者：名前	成田, 伊吹/藤堂, 浩明/藤原, 知洋/寺前, 裕之/押坂, 勇志/板倉, 祥子/小松, 周平/高山, 幸三/杉林, 堅次
著者：別形式	Narita, Ibuki / Todo, Hiroaki / Fujiwara, Chihiro / Teramae, Hiroyuki / Oshizaka, Takeshi / Itakura, Shoko / Komatsu, Syuuhei / Takayama, Kozo / Sugibayashi, Kenji
著者：カナ	ナリタ, イブキ/トウドウ, ヒロアキ/フジワラ, チヒロ/テラマエ, ヒロユキ/オシザカ, タケシ/イタクラ, ショウコ/コマツ, シュウヘイ/タカヤマ, コウゾウ/スギバヤシ, ケンジ
著者：所属	城西大学薬学部 / 城西大学薬学部 / 城西大学薬学部 / 城西大学理学部 / 城西国際大学薬学部 / 城西大学薬学部 / 城西大学薬学部 / 城西大学薬学部 / 城西国際大学薬学部
著者：所属(別形式）	Josai University, Faculty of Pharmacy and Pharmaceutical Sciences / Josai University, Faculty of Pharmacy and Pharmaceutical Sciences / Josai University, Faculty of Pharmacy and Pharmaceutical Sciences / Josai University, Faculty of Science / Josai International University, Faculty of Pharmaceutical Sciences / Josai University, Faculty of Pharmacy and Pharmaceutical Sciences / Josai University, Faculty of Pharmacy and Pharmaceutical Sciences / Josai University, Faculty of Pharmacy and Pharmaceutical Sciences / Josai International University, Faculty of Pharmaceutical Sciences
著者版フラグ	publisher
出版者	日本毒性学会
冊子ISSN	03881350
電子ISSN	18803989
掲載誌名	The Journal of Toxicological Sciences
巻	50
号	4
刊行年月	2025-04
開始ページ	171
終了ページ	186
コンテンツ作成日	2024-09-18
コンテンツ修正日	2024-12-26
コンテンツ登録日	2025-07-07
識別番号：DOI	info:doi/10.2131/jts.50.171
識別番号：DOI（リンク）	https://doi.org/10.2131/jts.50.171
PubMed番号	40175111
抄録	The development of in silico approaches that can estimate the dermal absorption of chemicals exposed in practical conditions is highly anticipated. In the present study, an in silico model to estimate both the dermal absorption rate and dermal permeation profile was developed for the application of chemicals in finite dose conditions. Forty-three chemicals with molecular weights in the range 116–362 and logKo/w in the range 1.1–4.5 were used to develop an in silico model. A gradient boosting tree approach was applied to estimate permeation parameters for diffusion and partition coefficients of the chemicals in skin using physicochemical parameters of the chemicals such as molecular weight, lipophilicity, and the highest and lowest occupied molecular orbitals as the descriptor. In addition, 11 chemicals with different molecular weights and lipophilicities were applied on excised human skin in a finite dose condition, and dermal absorption profiles were obtained. Consideration of donor-solvent evaporation time, saturated concentrations of the chemicals, and donor-solvent coverage area on the skin surface, in addition to estimated skin permeation parameters of the chemicals, showed comparatively good dermal absorption profiles, although some cases of underestimation of dermal absorption were identified. It will be necessary to verify the accuracy of this model through experiments using more chemicals. However, the obtained results suggested that the established model may be valid to estimate the dermal absorption of chemicals in practical conditions.
キーワード	In silico/Skin permeation/Finite dose/Dermal absorption
言語	eng
資源タイプ	text
ジャンル	01学術雑誌論文 / Journal Article
フォーマット	application/pdf
権利	Copyright © 2025 The Japanese Society of Toxicology
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このアイテムを表示する：URI	https://libir.josai.ac.jp/il/meta_pub/G0000284repository_JOS-jts.50.171

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