Chemical Migration Research Articles

Chemical Migration from Reusable Plastic Bottles: Silicone, Polyethylene, and Polypropylene show Highest Hazard Potential in LC-HRMS Analysis

Estimating the chemical hazards of drinking water stored in reusable plastic bottles is challenging due to the numerous intentionally and unintentionally added chemicals. To address this, we developed a broad screening strategy using evaporation enrichment and liquid chromatography high-resolution mass spectrometry (LC-HRMS) to evaluate migration of non-volatile chemicals from various reusable plastic bottles. The study analyzed a wide range of materials, revealing significant variability in chemical profiles across different bottle types. Over 70% of nearly 1,000 unknown compounds were unique to specific bottles. Silicone, HDPE, LDPE, and PP bottles showed the highest migration rates, with silicone releasing the most unknowns, but also phthalates and plasticizers. PP bottles exhibited concerning migration of clarifying agents and bisphenol A derivatives. In contrast, PS, PET, PETG, and PCTG had minimal migration, indicating lower health risks. These findings highlight the need for comprehensive assessments of plastic materials to improve consumer safety.

A comprehensive risk assessment of microplastics in soil, water, and atmosphere: Implications for human health and environmental safety

Microplastics (MPs) are pervasive across ecosystems, likely posing significant environmental and health risks based on more and more evidence. In this study, we searched through the Web of Science Core Collection and obtained 1039 papers for visualization and analysis. In order to discuss the chemical composition, migration, transformation and potential risk of MPs, 135 sets of relevant data in soil, water, and atmosphere were collected in China as a typical region, which is a hotspot region for investigation of MPs. The results showed that the primary polymer categories of MPs in the environment to be polypropylene, polyethylene, and polystyrene. The soil contains a significant quantity of MPs, averaging at 12,107.42 items·kgdw−1, while water contains averaging at 97,271.18 items m−3. The total pollution load indexes for all three environments are at risk level I. Based on current risk assessment methods, the potential ecological risk of MPs is low. However, based on the polymer components, migration and transformation patterns, and especially the complexes with other pollutants, it indicates an increasing indirect risk. Interactions with some other pollutants are likely amplify the ecological and health risks associated with MPs. Aggregative results showed that the present risk assessment models could not assess the risks of MPs well. Thus, we suggested develop a risk assessment methodology for MPs based on relevant research progress. Some factors such as the size and form of MPs, sources and distribution, bioaccumulation, social acceptance and economic costs could be considered adding in the present risk assessment models. Finally, promotion of development and application of green chemically synthesized bioplastics such as using synthetic biology to help degrade plastics would be an alternative and sustainable option to relieve the adverse environmental and health concerns of MPs.

Chemical elements migration in underground waters of mining territory

Relevance. The need to study the forms of migration of chemical elements in the groundwater of flooded copper pyrite mines in order to correctly understand and predict their transfer and distribution in hydrogeochemical fields. Ground and surface waters are a complex mixture of substances in which, depending on pH, Eh and t °С, phase transitions are formed with subsequent dissolution or precipitation of minerals. To solve these problems, numerical hydrogeomigration modeling is used, including physicochemical, which allows drawing conclusions about the scale of pollution and the localization of such areas for subsequent development of measures to improve the state of the hydrosphere. Aim. To determine the forms of metal migration in groundwater and to calculate water saturation indices in relation to minerals. Objects. Groundwater in the territory of the closed Levikha copper pyrite mine. Methods. Laboratory studies of groundwater were carried out using flame emission spectrometry, flame atomic absorption, photometric method with Nessler's reagent, titrimetric, mercumetric and potentiometric methods; mass spectrometry with ionization in inductively coupled plasma and gravimetric method. Physical and chemical modeling using the software product Visual MINTEQ 3.1. Results. According to the results of processing chemical analyzes and physical and chemical modeling, all tested wells are divided into groups: 1) wells no. 1, 2, 3 and 6, located within the former mining allotment (near the Levikha XIV mine, a man-made reservoir, the Levikha II mine and a neutralization station); 2) represented by water in wells no. 4 near the shaft of the mine Tsentralnaya and no. 5 near the dump Yuzhny; 3) well no. 7, located near the mouth of the Levikha river. Saturation indices and forms of migration of components in the aquatic environment make it possible to identify the scale of pollution and the localization of such areas. Thus, with the current pumping system, there is no large-scale pollution of groundwater at the Levikha mine. It is localized in the area of the Tsentralny mine shaft (well no. 4) and the Yuzhny dump (well no. 5).

Investigation of acid exposure duration on migration behavior of sodium borosilicate glass-ceramic coatings

This study investigates the migration behavior of Na2O-B2O3-SiO2 glass-ceramic coatings under different exposure durations. Sinter-crystallization at 830 °C for 4.5 min transforms the glass into a crystalline phase. Coatings were immersed in 3% acetic acid solutions for durations ranging from 15 to 960 min. Chemical migration was measured using ICP-MS analysis, while SEM and surface profilometry assessed surface morphology and roughness. Coatings remained compliant with ISO 4531:2022 food-contact standard, even after 960 min. Dissolution of alkaline network modifiers initially increased roughness, which then returned to the initial value. This research provides insights into the stability and applicability of glass-ceramic coatings for long-term use in food-contact surfaces, contributing to the field of surface coatings and food safety.

Unveiling the Dissolution Regularities of the Lignin-Carbohydrate Complex in Bamboo Cell Walls during Alkali Pretreatment.

Bamboo is a promising biomass resource. However, the complex multilayered structure and chemical composition of bamboo cell walls create a unique anti-depolymerization barrier, which increases the difficulty of separation and utilization of bamboo. In this study, the relationship between the connections of lignin-carbohydrate complexes (LCCs) within bamboo cell walls and their multilayered structural compositions was investigated. The chemical composition, structural properties, dissolution processes, and migration mechanisms of LCCs were analyzed. Alkali-stabilized LCC bonds were found to be predominantly characterized by phenyl glycoside (PhGlc) bonds along with numerous p-coumaric acid (PCA) linkage structures. As demonstrated by the NMR and CLSM results, the dissolution of the LCC during the alkaline pretreatment process was observed to migrate from the inner secondary wall (S-layer) of the bamboo fiber cell walls to the cell corner middle lamella (CCML) and compound middle lamella (CML), ultimately leading to its release from the bamboo. Furthermore, the presence of H-type lignin-FA-arabinoxylan linkage structures within the bamboo LCC was identified with their primary dissolution observed in the S-layer of the bamboo fiber cell walls. The study results provided a clear target for breaking down the anti-depolymerization barrier in bamboo, signifying a major advancement in achieving the comprehensive separation of bamboo components.

Features of chemical elements migration in natural waters and their deposition in the form of neocrystallisations in living organisms (physico-chemical modeling with animal testing)

Relevance. An original modeling method is presented, which allows obtaining qualitatively new results in practice of ecological-geochemical and biomedical research. Aim. To obtain new data on the forms of element migration in the conditions of animal and human organism parameters by means of physicochemical modeling (PC "Selector") with verification of calculated data with the results obtained for real natural objects and animal organisms. Objects. Samples of natural waters and tissues of wild animals. Methods. Computer modeling (PC "Selector"); inductively coupled plasma mass spectrometry (ICP-MS, Agilent 7700x spectrometer) – 55 elements; atomic emission spectrometry (AES, spectrometer iCAP 7600 Duo) –- 5 macrocations; ion chromatography (IC, ion-liquid chromatograph LC-20) – 6 anions; inductively coupled plasma mass spectrometry (ICP-MS, mass spectrometer NexION 300D; scanning electron microscopes Hitachi S-3400N with Bruker X@Flash 5010 energy dispersive spectrometer. Results. By means of modeling, the authors have determined the qualitative and quantitative composition of the system "solution – crystalline substance". They took into account environmental conditions and physiological parameters of animal and human organism. Natural drinking water, gastric juice, mixture of drinking water and gastric juice were used as a solution, and crystalline substance was used as newly formed mineral phases in equilibrium with the solution. The work allowed establishing that the complexes assumed in the model experiment can be the cause of appearance of nanomineral phases of chemical elements in separate tissues of a living organism.

Direct solid sample analysis of low-cost jewelry using spectroanalytical techniques: exploratory chemical data evaluation and metal migration with synthetic sweat.

Humans have used jewelry for a long time. Initially, this habit had religious purposes for individual protection, then it became a compliment accessory to noble appearance until its popularization with production using cheaper and potentially toxic chemical elements. Therefore, the health of people of low social status has been compromised in such a way that a big part of the metals present in these accessories are potentially toxic. In this regard, with the proposition of legislation limiting these elements' concentrations, several analytical techniques have been used to study their determinations; laser-induced breakdown spectroscopy (LIBS) direct analysis of solids has been highlighted in the past years due to many advantages in several areas. In this study, LIBS and energy dispersive X-ray fluorescence (ED-XRF) were implemented in low-cost jewelry analyses. Then, an exploratory data analysis was carried out using chemometric tools. Finally, the migration of these elements to synthetic sweat was studied to verify its contact with human organisms, and inductively coupled plasma optical emission spectrometry (ICP OES) was employed for the determination of Al, Cd, Cr, Cu, Fe, Mg, Mn, Ni, Pb, Sb, Sn, and Zn.

Applications of Plant Bioactive Compounds as Replacers of Synthetic Additives in the Food Industry.

According to the Codex Alimentarius, a food additive is any substance that is incorporated into a food solely for technological or organoleptic purposes during the production of that food. Food additives can be of synthetic or natural origin. Several scientific evidence (in vitro studies and epidemiological studies like the controversial Southampton study published in 2007) have pointed out that several synthetic additives may lead to health issues for consumers. In that sense, the actual consumer searches for "Clean Label" foods with ingredient lists clean of coded additives, which are rejected by the actual consumer, highlighting the need to distinguish synthetic and natural codded additives from the ingredient lists. However, this natural approach must focus on an integrated vision of the replacement of chemical substances from the food ingredients, food contact materials (packaging), and their application on the final product. Hence, natural plant alternatives are hereby presented, analyzing their potential success in replacing common synthetic emulsifiers, colorants, flavorings, inhibitors of quality-degrading enzymes, antimicrobials, and antioxidants. In addition, the need for a complete absence of chemical additive migration to the food is approached through the use of plant-origin bioactive compounds (e.g., plant essential oils) incorporated in active packaging.

PACKAGING–FOOD INTERACTION AND CHEMICAL MIGRATION

"Food packaging is intended to protect food and extend its shelf life, but it may affect food quality and safety because of chemical migration. Food quality and safety regarding packaging is a significant global concern. Legislations have an essential role in providing regulatory guidance on quality assurance systems and verifying their implementation as a means of regulatory compliance. The large number of various materials used in the manufacture of packages complicates the evaluation of food–packaging interactions. This review is an overview of literature data on the effects of printed food packaging on the migration of chemicals into foods, as well as on various migration sources of chemical compounds. Various aspects, such as the interaction between packaging and food starting with the production process of food packaging to food–packaging contact during storage, the effects of primary and secondary packaging on chemical migration, permeability of packaging materials, inkinduced migration in printed packaging, and types of transition from packaging to food, were examined in detail. Besides, studies on subjects such as the food contact materials analysis used to test the phenomenon of migration in foods and migration limits have been discussed. Moreover, studies on the use of recycled paper in packaging and its effect on migration, ink chemicals resulting from recycling and studies on this subject are included. Information is given on measures to reduce the effect of migration, low migration of printing inks, coatings and adhesives, and materials used in barrier applications. In line with this research study, suggestions were made for measures to reduce the harmful effects of chemical migration on human health and to prevent the risk of migration from packaging to food."

Influence of Packaging Materials on Food Shelf-Life in Democratic Republic of the Congo

Purpose: The aim of the study was to investigate influence of packaging materials on food shelf-life in Democratic Republic of the Congo.
 Methodology: This study adopted a desk methodology. A desk study research design is commonly known as secondary data collection. This is basically collecting data from existing resources preferably because of its low cost advantage as compared to a field research. Our current study looked into already published studies and reports as the data was easily accessed through online journals and libraries.
 Findings: A study in the Democratic Republic of the Congo explored the impact of packaging materials on food shelf-life. Key factors affecting food quality included temperature, humidity, light, oxygen, and microorganisms. Various materials like paper, plastic, metal, and glass were compared based on barrier properties, strength, biodegradability, and cost-effectiveness. Plastic packaging emerged as the most suitable option due to its low permeability to oxygen and water vapor, resistance to damage, and affordability. However, the study cautioned about potential issues such as chemical migration, waste accumulation, and negative public perception, emphasizing the need for careful use and proper disposal of plastic packaging.
 Unique Contribution to Theory, Practice and Policy: diffusion theory (fick's law), oxygen scavenging theory & barrier theory may be used to anchor future studies on influence of packaging materials on food shelf-life in Democratic Republic of the Congo. Encourage the food industry to invest in innovative packaging materials and technologies that extend shelf-life while minimizing environmental impact. Government agencies should collaborate with industry stakeholders and allocate research funding to support studies on packaging material-food interactions.

Chemical characterization of virgin and recycled polyethylene terephthalate films used for food contact applications

Plastic is commonly used for food packaging, of which plastic polymer polyethylene terephthalate (PET) is widely used in the food and beverage industry. Furthermore, PET is the most suitable and recyclable plastic polymer used in food contact applications due to its functional properties: inertness and low diffusion of gases and migrants. However, using recycled PET (rPET) for food contact applications requires that the rPET is chemically safe. In this study, we use mass spectrometry and spectroscopy-based methods to characterize the chemical composition of virgin PET (vPET) and rPET. The mass spectrometric analysis demonstrated more peaks in rPET and the spectroscopic analysis revealed degradation of the rPET after the recycling process. The tentatively identified peaks in both vPET and rPET were mainly PET oligomers. The present work suggests the importance of testing PET obtained from one or more recycling processes to evaluate the effect on the polymer properties, chemical migration, and chemical safety of rPET for food contact.

Numerical simulation of ore formation within skarn-type Pb-Zn deposits: Implications for mineral exploration and the duration of ore-forming processes

Skarn-type deposits are typical hydrothermal mineral deposits distributed throughout the world with multiple metal resources and huge economic value. However, their extremely complex forming processes hinder us from further understanding their forming mechanism and exploring their economic potential. This study builds an integrated and simplified model of skarn-type Pb-Zn deposits and applies numerical simulation approach to quantitatively describe the formation of mineralization, analyzing the continuous dynamic changes of the concentrations of generated garnet, diopside and galena/sphalerite within the system. This numerical model includes chemical reactions, heat conduction, fluid-flow, materials migration and diffusion and their complex coupled relationships. The results show that the alterations at the contact of wall rocks and intrusions have clear zoning of garnet and diopside, and the amount of diopside exceeds that of garnet at the distal end of the generated alteration zone; the generation processes of garnet, diopside and galena/sphalerite follows a strict chronological order, controlling the variation of rock porosity; the cooling process of P3 (Fig. 4b) from 700 °C to 170 °C costs 55,000 years, within which the formation of galena/sphalerite merely lasts 30,000 years, meaning that the effective lifespan of Pb/Zn mineralization takes up only 54.54 % of the whole 55,000 years. All these results provide useful information for metallogenic research of skarn-type Pb-Zn deposits as well as magmatic-hydrothermal system. However, the method applied in this research still has limitations, such as the restriction from the single-period magmatic activity, the law of mass action, and the simplified chemical equations. Future development into both mathematical geosciences and geological analytical tests will definitely provide more appropriate calculation models and testing data with higher precision, improving the accuracy and practical significance of numerical simulation of ore formation, and providing more detailed quantitative answers for remaining hot issues related to economic geology research.

Gley catagenesis of Devonian red-colored rocks on the Middle Timan

Research subject. The article presents the results of morphological, mineralogical, and geochemical studies into gley zones in the Devonian red-colored sediments of the Middle Timan. Aim. Determination of the timing of gleization processes in the formation history of the Devonian sedimentary strata; identification of morphological, mineralogical and geochemical features of gley zones. Methods. A macroscopic study of the morphology of gley zones in successive sections of the sediments was carried out in field conditions. Thin sections were studied using a Nikon eclipse LV100 ND polarization microscope with a Nikon DS Fi2 camera; polished samples were characterized using a TESCAN electron microscope VEGA3 with an Oxford instruments X-Max energy dispersion attachment; the chemical composition was determined by an X-ray fluorescent silicate method on a MESA-500W spectrometer; X-ray diffraction analysis was performed using a Shimadzu XRD-6000 diffractometer under the CuKα radiation. Results. In terms of size and morphological features, the gley zones under study are divided into four types: point, veined, lens-shaped, and bed-shaped. The similarity between the forms of gley zones and core organics fragments was established both in plan and vertically. The lithological heterogeneity of rocks (stratification) does not have any effect on the development of gley processes. Changes in the content of rock-forming elements during gleization are confined to intensive iron removal and a slight decrease in the potassium content; the silica content remains almost unchanged. An increase in the content of aluminum, titanium, and magnesium was observed. Among the contents of microelements, trends towards accumulation of Y and Yb, removal of Ga, V, Co, Ni are noticeable. Conclusions. Gleization processes proceeded for a very long time until the sedimentary sequence was completely formed and compacted; the main mechanism of chemical element migration was diffusion.

Migration Studies and Endocrine Disrupting Activities: Chemical Safety of Cosmetic Plastic Packaging.

The endocrine activity and endocrine disruptor (ED) chemical profiles of eleven plastic packaging materials covering five major polymer types (3PET, 1HDPE, 4LDPE, 2 PP, and 1SAN) were investigated using in vitro cell-based reporter-gene assays and a non-targeted chemical analysis using gas chromatography coupled to mass spectrometry (GC-MS). To mimic cosmetic contact, six simulants (acidic, alkaline, neutral water, ethanol 30%, glycerin, and paraffin) were used in migration assays performed by filling the packaging with simulant. After 1 month at 50 °C, simulants were concentrated by Solid Phase Extraction (SPE) or Liquid-Liquid Extraction (LLE). The migration profiles of seven major endocrine disrupting chemicals detected from GC-MS in the different materials and simulants were compared with Estrogen Receptor (ER) and Androgen Receptor (AR) activities. With low extraction of ED chemicals in aqueous simulants, no endocrine activities were recorded in the leachates. Paraffin was shown to be the most extracting simulant of antiandrogenic chemicals, while glycerin has estrogenic activities. Overall, ED chemical migration in paraffin was correlated with hormonal activity. The NIAS 2,4-di-tert-butyl phenol and 7,9-di-tert-butyl1-oxaspiro (4,5) deca-6,9-diene-2,8-dione were two major ED chemicals present in all polymers (principally in PP and PE) and in the highest quantity in paraffin simulant. The use of glycerin and liquid paraffin as cosmetic product simulants was demonstrated to be relevant and complementary for the safety assessment of released compounds with endocrine activities in this integrated strategy combining bioassays and analytical chemistry approaches.

Oleanolic Acid Complexation with Cyclodextrins Improves Its Cell Bio-Availability and Biological Activities for Cell Migration.

Wound healing is a complex process to restore skin. Plant-derived bioactive compounds might be a source of substances for the treatment of wounds stalled in a non-resolving stage of wound healing. Oleanolic acid (OA), a pentacyclic triterpene, has shown favorable wound healing properties both in vitro and in vivo. Unfortunately, OA cannot be solubilized in aqueous media, and it needs to be helped by the use of dimethyl sulfoxide (DMSO). In this paper, we have shown that cyclodextrins (CDs) are a good alternative to DMSO as agents to deliver OA to cells, providing better features than DMSO. Cyclodextrins are natural macromolecules that show a unique tridimensional structure that can encapsulate a wide variety of hydrophobic compounds. We have studied the cyclodextrin-encapsulated form of OA with OA/DMSO, comparing their stability, biological properties for cell migration, and cell viability. In addition, detailed parameters related to cell migration and cytoskeletal reorganization have been measured and compared. Our results show that OA-encapsulateds compound exhibit several advantages when compared to non-encapsulated OA in terms of chemical stability, migration enhancement, and preservation of cell viability.

Correlation between the surface morphology of the intrusions and the formation of mineralization within skarn deposits: A numerical simulation study of the Qiaomaishan skarn Cu deposit, Middle and Lower Yangtze River Metallogenic Belt, China

Skarn deposits are high grade hydrothermal deposits distributed throughout the world, containing multiple mineral resources. However, the formation of skarn deposits is extremely complex, hindering our in-depth understanding of these deposits with high economic value. The Qiaomaishan Cu deposit is a typical skarn deposit located in the Liqiao-Tongshan orefield, Middle-Lower Yangtze River Metallogenic Belt (MLYRMB). This study applied numerical simulation approach to quantitatively describe the formation of copper mineralization within the Qiaomaishan skarn deposit, and explored the correlation between the surface morphology of intrusion and the formation of mineralization. This numerical model links five main processes related to ore formation within hydrothermal ore-forming system and their complex coupled relationship, namely chemical reactions, heat conduction, rock deformation, fluid migration, and materials diffusion. Results show that rough surface morphology of the intrusions is an ore controlling factor within the Qiaomaishan skarn deposit. The uneven surface of the intrusions greatly affects the time spent in cooling, thereby affecting the generation and spatial distribution of chalcopyrite. The concave part of the surface of the intrusions lives a longer cooling period (1000–2500 years) than the convex part (110–160 years) from 310 to 260 °C, which directly causes the difference in the temporal-spatial distribution of chalcopyrite. Results also show that the factors involved in prospectivity modeling must undergo strict conditional independence analysis, and numerical simulation method can be used to effectively achieve this goal. However, there are also some problems unsolved, such as difficulties caused by lack of data and oversimplified ore-forming chemical reactions. Future development of both geological research and modification of the law of mass action will undoubtedly improve the accuracy and practicability of numerical simulation and our understanding of the Qiaomaishan as well as other skarn deposit, providing information for mineral deposit research from the perspective of computational geoscience.

MHz free electron laser x-ray diffraction and modeling of pulsed laser heated diamond anvil cell

A new diamond anvil cell experimental approach has been implemented at the European x-ray Free Electron Laser, combining pulsed laser heating with MHz x-ray diffraction. Here, we use this setup to determine liquidus temperatures under extreme conditions, based on the determination of time-resolved crystallization. The focus is on a Fe-Si-O ternary system, relevant for planetary cores. This time-resolved diagnostic is complemented by a finite-element model, reproducing temporal temperature profiles measured experimentally using streaked optical pyrometry. This model calculates the temperature and strain fields by including (i) pressure and temperature dependencies of material properties, and (ii) the heat-induced thermal stress, including feedback effect on material parameter variations. Making our model more realistic, these improvements are critical as they give 7000 K temperature differences compared to previous models. Laser intensities are determined by seeking minimal deviation between measured and modeled temperatures. Combining models and streak optical pyrometry data extends temperature determination below detection limit. The presented approach can be used to infer the liquidus temperature by the appearance of SiO2 diffraction spots. In addition, temperatures obtained by the model agree with crystallization temperatures reported for Fe–Si alloys. Our model reproduces the planetary relevant experimental conditions, providing temperature, pressure, and volume conditions. Those predictions are then used to determine liquidus temperatures at experimental timescales where chemical migration is limited. This synergy of novel time-resolved experiments and finite-element modeling pushes further the interpretation capabilities in diamond anvil cell experiments.

Evaluation and identification of chemical migrants leached from baby food pouch packaging

Multilayer plastic pouch (MLPP) has an estimated 9% annual increase of market growth. However, the migrants it can introduce to food has not yet been systematically studied. A total of 79 MLPPs for baby food were purchased from major retail outlets in Australia. The methodology for testing chemical migration followed the design of previous studies using four types of selected simulants according to the European Committee Regulation No. 10/2011 method. Four bisphenols and five phthalic acid diesters (PAEs) were detected, including the ones known for endocrine disrupting effect in human. Three intentionally added and 23 non-intentionally added substances (NIAS) were tentatively identified through a suspect screening procedure. Out of the 23 NIAS, neopentyl glycol – phthalic acid – 1,6-hexanediol – phthalic acid oligomer was identified for the first time with MLPP. A further two NIAS were detected for the first time in baby food related products. For 40% of the pouches where adipic acid - diethylene glycol was detected, the estimated exposure from consuming one pouch of food per day may exceed the threshold of toxicological concern established based on the Cramer classification.

Effect of relative humidity on the desorption of odour-active volatile organic compounds from paper and board: sensory evaluation and migration to Tenax®

Paper and board are used for packaging of moist as well as dry food. According to Regulation (EC) No. 1935/2004, food contact materials (FCM) must not bring about a deterioration in the organoleptic characteristics of foodstuffs. For testing the transfer of off-flavour (taint) from packaging to food via the gas phase (DIN EN 1230-2), relative humidity (rH) has to be adjusted. In contrast, rH is neither taken into account when testing the odour (DIN EN 1230-1), nor in chemical migration of volatile organic substances (VOC) onto the adsorbent Tenax® (DIN EN 14338). In this work, effect of different rHs on the desorption of VOC from paper and board was investigated by GC-MS analysis as well as by human sensory tests. Raising humidity led to an increase in VOC transfer, which was observed by increasing peak areas as well as the detection of more substances in GC-MS. Analytical results were in line with human sensory tests. The odour profile of the paper at 33 and 58% rH was described as cardboard-like, sweet and smoky. Impact substances for these olfactory impressions were (E)-2-nonenal, vanillin and 2-methoxyphenol as identified by GC with an olfactory detection port (GC-ODP). The increase to 75 and 100% rH resulted in the additional perception of cheesy/sweaty and fatty/rancid impressions, which were primarily caused by short-chain fatty acids and di-unsaturated aldehydes.

Machine learning for predicting chemical migration from food packaging materials to foods.

Food contact chemicals (FCCs) can migrate from packaging materials to food posing an issue of exposure to FCCs of toxicity concern. Compared to costly experiments, computational methods can be utilized to assess the migration potentials for various migration scenarios for further experimental investigation that can potentially accelerate the migration assessment. This study developed a nonlinear machine learning method utilizing chemical properties, material type, food type and temperature to predict chemical migration from package to food. Nine nonlinear algorithms were evaluated for their prediction performance. The ensemble model leveraging multiple algorithms provides state-of-the-art performance that is much better than previous linear regression models. The developed prediction models were subsequently applied to profile the migration potential of FCCs of high toxicity concern. The models are expected to be useful for accelerating the assessment of migration of FCCs from package to foods.