In Silico Prediction of Percutaneous Absorption and Disposition Kinetics of Chemicals

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• 作者：Longjian Chen (1)
  Lujia Han (1)
  Ouarda Saib (2)
  Guoping Lian (2) (3)
  
  1. College of Engineering ; China Agricultural University (East Campus) ; P.O. Box 191 ; 17 Qing-Hua-Dong-Lu ; Beijing ; 100083 ; People鈥檚 Republic of China
  2. Unilever Research Colworth ; Colworth Park ; Sharnbrook ; Bedfordshire ; MK44 1LQ ; UK
  3. Department of Chemical and Process Engineering ; University of Surrey ; Guildford ; GU2 7XH ; UK
  
• 关键词：diffusion ; disposition ; model ; percutaneous absorption ; skin
• 刊名：Pharmaceutical Research
• 出版年：2015
• 出版时间：May 2015
• 年：2015
• 卷：32
• 期：5
• 页码：1779-1793
• 全文大小：1,861 KB
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• 刊物类别：Biomedical and Life Sciences
• 刊物主题：Biomedicine
  Pharmacology and Toxicology
  Pharmacy
  Biochemistry
  Medical Law
  Biomedical Engineering
  
• 出版者：Springer Netherlands
• ISSN：1573-904X

文摘

Purpose To develop in-silico model for predicting percutaneous absorption and disposition kinetics of chemicals in skin layers so as to facilitate the design of transdermal drug delivery systems and skin care products, and risk assessment of occupational or consumer exposure. Methods A general-purpose computer model for simulating skin permeation, absorption and disposition kinetics in the stratum corneum, viable dermis and dermis has been developed. Equations have been proposed for determining the partition and diffusion properties of chemicals by considering molecular partition, binding and mobility in skin layers. In vitro skin penetration data of 12 chemicals was used to validate the model. Results The observed and simulated permeation and disposition in skin layers were compared for 12 tested chemicals. For most tested chemicals, the experimental and model results are in good agreement with the coefficient of determination >0.80 and relative root mean squared error Conclusions By considering skin physiological structure and composition, the partition and diffusion properties of chemicals in skin layers are determined. This allows in-silico simulation of percutaneous permeation, absorption and disposition kinetics of wide chemical space. The model produced results in good agreement with experimental data of 12 chemicals, suggesting a much improved framework to support transdermal delivery of drug and cosmetic actives as well as integrated risk assessment.