Joanna Farhat , Ilham Mokbel , Georgio Bassil , Batoul F.Z. Sari-Ali , Latifa Negadi , Jacques Jose , Joseph Saab
{"title":"Experimental and predicted aqueous solubility and vapor pressures of food packaging migrants: 4-n-octylphenol, 4-tert-octylphenol and 4-n-nonylphenol","authors":"Joanna Farhat , Ilham Mokbel , Georgio Bassil , Batoul F.Z. Sari-Ali , Latifa Negadi , Jacques Jose , Joseph Saab","doi":"10.1016/j.jct.2024.107410","DOIUrl":null,"url":null,"abstract":"<div><div>4-n-octylphenol (4-n-OP), 4-n-nonylphenol (4-n-NP) and 4-<em>tert</em>-octylphenol (4-<em>tert</em>-OP) are dangerous chemicals available in food contact materials. In order to be able to evaluate their health risk assessment in terms of exposure pathway, chemodynamic (fate) and transport (migration processes), we studied their physicochemical properties: the aqueous solubility and vapor pressure as a function of temperature. The literature suffers from a lack of data related to these properties. The aqueous solubilities for these molecules were carried out using the dynamic saturation method between 298.15 and 328.15 K. The experimental data are low and range between 10<sup>−6</sup> and 10<sup>−8</sup> in mole fraction. The vapor pressures of alkylphenols were measured using the static and dynamic gas saturation methods. 4-n-OP and 4-n-NP showed the lowest vapor pressure at 298.15 K (lower than 10<sup>−3</sup> Pa). In a second step, Henry’s law constant and air–water partition coefficient were calculated using experimental aqueous solubility and vapor pressure measurements. All experimental data were compared with available literature data and then with calculated properties issued from UNIFAC thermodynamic model.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107410"},"PeriodicalIF":2.2000,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Thermodynamics","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0021961424001630","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
4-n-octylphenol (4-n-OP), 4-n-nonylphenol (4-n-NP) and 4-tert-octylphenol (4-tert-OP) are dangerous chemicals available in food contact materials. In order to be able to evaluate their health risk assessment in terms of exposure pathway, chemodynamic (fate) and transport (migration processes), we studied their physicochemical properties: the aqueous solubility and vapor pressure as a function of temperature. The literature suffers from a lack of data related to these properties. The aqueous solubilities for these molecules were carried out using the dynamic saturation method between 298.15 and 328.15 K. The experimental data are low and range between 10−6 and 10−8 in mole fraction. The vapor pressures of alkylphenols were measured using the static and dynamic gas saturation methods. 4-n-OP and 4-n-NP showed the lowest vapor pressure at 298.15 K (lower than 10−3 Pa). In a second step, Henry’s law constant and air–water partition coefficient were calculated using experimental aqueous solubility and vapor pressure measurements. All experimental data were compared with available literature data and then with calculated properties issued from UNIFAC thermodynamic model.
期刊介绍:
The Journal of Chemical Thermodynamics exists primarily for dissemination of significant new knowledge in experimental equilibrium thermodynamics and transport properties of chemical systems. The defining attributes of The Journal are the quality and relevance of the papers published.
The Journal publishes work relating to gases, liquids, solids, polymers, mixtures, solutions and interfaces. Studies on systems with variability, such as biological or bio-based materials, gas hydrates, among others, will also be considered provided these are well characterized and reproducible where possible. Experimental methods should be described in sufficient detail to allow critical assessment of the accuracy claimed.
Authors are encouraged to provide physical or chemical interpretations of the results. Articles can contain modelling sections providing representations of data or molecular insights into the properties or transformations studied. Theoretical papers on chemical thermodynamics using molecular theory or modelling are also considered.
The Journal welcomes review articles in the field of chemical thermodynamics but prospective authors should first consult one of the Editors concerning the suitability of the proposed review.
Contributions of a routine nature or reporting on uncharacterised materials are not accepted.