Données de réplication pour : SkinPiX (Skin Permeation of identified Xenobiotics): An Update of Skin Permeability Data based on A Systematic Review of Recent Research

The cutaneous absorption parameters of xenobiotics are crucial for the development of drugs and cosmetics, as well as for assessing environmental and occupational chemical risks. Despite the great variability in the design of experimental conditions due to uncertain international guidelines, datasets like HuskinDB have been created to report skin absorption endpoints. This review updates the available skin permeability data by rigorously compiling research published between 2012 and 2021. Inclusion and exclusion criteria have been selected to build the most harmonized and reusable dataset possible. SkinPiX is an open-source dataset including steady-state flux, maximum flux, lag time and permeability coefficient results for the substances tested, as well as relevant information on experimental parameters that can impact the data. It can be used to extract subsets of data for comparisons and to build predictive models. The SkinPiX data are in a tabulated format. The description of each column follows. data ID and publication ID (integer) corresponds to the identifier given to each data entry and each unique publication. For a given publication ID, there can be several data ID with the same compound, if there are percutaneous absorption experiments performed in different experimental conditions. SMILES (string) SMILES (Simplified Molecular Input Line Entry System) were extracted from the PubChem database, using the PubChem Identifier Exchange Service (https://pubchem.ncbi.nlm.nih.gov/idexchange/idexchange.cgi) by searching for molecules by their CAS number. CAS number (string) unique and unambiguous CAS (Chemical Abstract Service) identifier that designates a specific substance. When not provided in the publication it was searched via PubChem (https://pubchem.ncbi.nlm.nih.gov/). CAS numbers of peptides are not defined. compound name (string) for each substance, only one name or an amino acid sequence for peptide was entered in the dataset. Kp (cm/h) (string) the permeability coefficient as reported in the source publication. Kp (cm/h) (processed) and Kp error (cm/h) (processed) (float) the permeability coefficient, Kp, value was obtained directly from the publication or calculated from the pKp, (pKp = - log Kp) or calculated from Jss and C0. When a range of Kp values has been reported in the publication, we have indicated the average log Kp. logKp (cm/s) (converted) (string) the log10 of the Kp (processed) data. Kp relation (string) signifies the exact Kp value (“=”) or if Kp value is smaller (“<”) or greater (“>”) than the value given in the Kp column. steady state flux Jss (converted) (ug/cm2/h) and steady state flux Jss error (converted) (ug/cm2/h) (float) Jss was reported only if it was reported in the paper or if it could be calculated with the Kp and C0 given. If necessary, conversions were performed in ad hoc units. steady state flux Jss relation (string) signifies the exact Jss value (“=”) or if the Jss value is smaller (“<”) or greater (“>”) than the value given in the steady state flux Jss column. steady state flux Jss (original) and steady state flux Jss unit (original) (string) the steady state flux and units, as reported in the source publication. maximum flux Jmax (ug/cm2/h) (processed) and maximum flux Jmax error (ug/cm2/h) (processed) (float) Jmax was reported when the substance was dosed pure or in its saturation concentration. maximum flux Jmax (original) and maximum flux Jmax unit (original) (string) Maximum flux Jmax and the corresponding units, as reported in the source publication. tlag (h) (processed) and tlag error (h) (processed) (float) tlag and tlag error was reported when the data were available. tlag (h) (original) (string) the tlag value as reported in the source publication. skin donor type (string) the human skin used was either from a cadaver or corresponded to discarded surgical skin. skin source site (string) the anatomical area was indicated (abdomen, breast, torso, thigh) used layer (string) this section specifies which skin layer(s) was (were) used for the experiment: epidermis alone, epidermis and dermis. Sometimes the layer used was not explicitly indicated but when the skin was dermatomed with a possible indication of the thickness, we could deduce the layer used. skin preparation (string) it corresponds to the treatment carried out on the full thickness skin to obtain the skin used for the experiments. But very often, experiments implement split thickness skins which have been dermatomed. The layers of skin can also be separated (heat separation) providing epidermal membranes. storage temperature (°C) (float) the skin was either used immediately or very quickly after collection (in this case, “used fresh” was indicated) or frozen or refrigerated before use. In this case, the storage temperature was indicated. storage duration (days) (integer) when the skin was used fresh, this box was filled with “0”. In other cases, if the information was specified, then the storage duration was indicated in number of days or as a range. acceptor temperature (°C) and donor/skin surface temperature (°C) (float) the temperature was indicated if provided. donor type (string) indicated neat or diluted in a vehicle whose composition was given. Donor media were then classified into categories (column category donor type). category donor type (nominal) "PBS based formulations", "Artificial sebum", "Other alcohols and associated mixtures", "Glycols and associated mixtures", "Other buffer", "Water", "Ethanol and ethanol based formulations", "Others" donor pH (float) when provided, the pH value. If the experiments were carried out at different pH levels, only data relating to the pH levels most compatible with the skin were retained. acceptor type (string) the composition of the acceptor medium was indicated. Acceptor media were then classified into categories (column category acceptor type). category acceptor type (nominal) "PBS based formulations", "NaCl solution", "Cell culture media", "Water-based solution" acceptor pH (float) when provided, the box was filled with the pH value. cell type (string) type of permeation cell: Franz diffusion cell (either static or flow through or modified Franz cell) or other type of diffusion cell. For Franz diffusion cells, if not specified in the publication, we have considered them to be static cells by default. If the publications did not explicitly mention that the experiments were carried out with Franz cells, we reported "other type of diffusion cell". notes (string) The experts have provided information on whether the experiment was carried out in occlusive or semi-occlusive conditions, whether the authors of the publication have stated the use of infinite dose conditions or if the Kp value was derived from a finite dose scenario (see usage notes section). Additionally, the section also covers any indicated recovery process. It also highlights the calculation of parameters and provides any other relevant information for the reader's benefit. author (string) first author’s name. date (integer) the year the article was published. doi (string) DOI is an unambiguous identifier of scientific publications.