An updated database of human maximum skin fluxes and epidermal permeability coefficients for drugs, xenobiotics, and other solutes applied as aqueous solutions.
An updated database of human maximum skin fluxes and epidermal permeability coefficients for drugs, xenobiotics, and other solutes applied as aqueous solutions.
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DOI：
10.1016/j.dib.2022.108242
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发表时间：
2022-06
期刊：
影响因子：
1.2
通讯作者：
Roberts, Michael S.
中科院分区：
文献类型：
--
作者：
Cheruvu, Hanumanth Srikanth;Liu, Xin;Grice, Jeffrey E.;Roberts, Michael S.
关键词：
在这篇文章中表示的数据集由题为“局部药物递送：历史、经皮吸收和产品开发”的综述文章（MS Roberts等人，2021年）。该数据集包含最大通量（Jmax）和渗透系数（kp）值，这些值来自迄今为止发表的各种药物、外源性物质和其他溶质从水溶液中应用于人表皮的体外人皮肤渗透试验（IVPT）报告。还包括每种溶质的物理化学性质和实验条件，如温度，皮肤厚度和皮肤完整性，在此条件下生成的数据。该数据库限于大体积应用于人表皮膜或分离角质层的溶质的稀释或饱和水溶液，使得供体相浓度的变化最小。本文包括单变量定量结构-表皮渗透性关系（QSPR），其中溶质表皮渗透参数（kp和Jmax）与潜在的单个溶质物理化学性质相关，如分子量（MW），辛醇-水分配系数（log P），熔点（MP），氢键（受体- Ha，供体- Hd），通过散点图。该数据用于相关综述文章，以外部验证用于预测新治疗药物和化学品的kp和Jmax的现有QSPR回归方程。这些数据也可能有助于开发新的QSPR，这些QSPR可能有助于：（1）药物选择和（2）局部和透皮给药的产品设计，以及（3）表征有害物质的潜在皮肤暴露。
The dataset represented in this article is referred to by the review article entitled “Topical drug delivery: history, percutaneous absorption, and product development” (MS Roberts et al., 2021). The dataset contains maximal flux (Jmax), and permeability coefficient (kp) values collated from In Vitro human skin Permeation Test (IVPT) reports published to date for various drugs, xenobiotics, and other solutes applied to human epidermis from aqueous solutions. Also included are each solute's physicochemical properties and the experimental conditions, such as temperature, skin thickness, and skin integrity, under which the data was generated. This database is limited to diluted or saturated aqueous solutions of solutes applied on human epidermal membranes or isolated stratum corneum in large volumes so that there was minimal change in the donor phase concentration. Included in this paper are univariate Quantitative Structure-epidermal Permeability Relationships (QSPR) in which the solute epidermal permeation parameters (kp, and Jmax) are related to potential individual solute physicochemical properties, such as molecular weight (MW), log octanol-water partition coefficient (log P), melting point (MP), hydrogen bonding (acceptor - Ha, donor – Hd), by scatter plots. This data was used in the associated review article to externally validate existing QSPR regression equations used to forecast the kp and Jmax for new therapeutic agents and chemicals. The data may also be useful in developing new QSPRs that may aid in: (1) drug choice and (2) product design for both topical and transdermal delivery, as well as (3) characterizing the potential skin exposure of hazardous substances.
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