Endocrine activity of 65 compounds migrating from polycarbonate replacement plastic baby bottles was assessed using in vitro cell based assays (reporter gene assays) involving 7 nuclear receptors, ...i.e. human steroid hormones receptors (oestrogen, androgen, progesterone and glucocorticoid receptors), human thyroid beta and peroxisome proliferator-activated gamma receptors, and the mouse aryl hydrocarbon receptor. The chemicals were tested at 4 concentrations ranging from 0.001mM to 1mM. Only twelve chemicals did not show any activity towards any of the nuclear receptors, while fifty three compounds showed a possible endocrine activity. Most of the agonistic activities were observed towards the oestrogen receptor while the PPARγ was the target for most of the recorded antagonistic activities. Agonistic activities were recorded for several phthalates, benzophenones, aromatic hydrocarbons and phenols, while compounds such as benzaldehydes, ketones and esters of fatty acid showed antagonistic activities. Thirty five chemicals were able of agonistic activities on 1 to 4 receptors and antagonistic activities were recorded for 35 compounds as well, towards 1 to 7 receptors. Sixteen compounds were able of both agonistic and antagonistic activities, but not on the same receptors, except in 2 cases for the oestrogen receptor and 4 cases for the PPARγ.
•Endocrine disrupting activity of 65 compounds migrating from polycarbonate replacement plastic baby bottles was assessed.•Most of the agonistic activities were observed towards the human oestrogen receptor (29 compounds).•Most of the antagonistic activities were observed towards the PPARγ (20 compounds).•Thirty five chemicals were able of agonistic activities on 1 to 4 nuclear receptors.•Antagonistic activities were recorded for 35 compounds as well, towards 1 to 7 nuclear receptors.
Due to the worldwide concern that bisphenol A might act as an endocrine disruptor, alternative materials for polycarbonate (PC) have been introduced on the European market. However, PC-replacement ...products might also release substances of which the toxicological profile – including their genotoxic effects – has not yet been characterized. Because a thorough characterization of the genotoxic profile of all these substances is impossible in the short term, a strategy was developed in order to prioritize those substances for which additional data are urgently needed. The strategy consisted of a decision tree using hazard information related to genotoxicity. The relevant information was obtained from the database of the European Chemicals Agency (ECHA), in silico prediction tools (ToxTree and Derek NexusTM) and the in vitro Vitotox® test for detecting DNA damage. By applying the decision tree, substances could be classified into different groups, each characterized by a different probability to induce genotoxic effects. Although none of the investigated substances could be unequivocally identified as genotoxic, the presence of genotoxic effects could neither be excluded for any of them. Consequently, all substances require more data to investigate the genotoxic potential. However, the type and the urge for these data differs among the substances.
•Compounds with unknown toxicity migrate from polycarbonate replacement bottles.•Identification of priority compounds with in silico, in vitro and literature data.•None of the investigated compounds unequivocally identified as genotoxic.•More data required for all compounds to further investigate the genotoxic potential.•Type and urge for these data differ among the compounds.
Following the recent prohibition on the use of BPA for the production of polycarbonate (PC) baby bottles in the European Union, baby bottles made of alternative materials, such as polypropylene, ...polyethersulphone, polyamide, Tritan™ or silicone, have appeared in the market. An initial study done in previous work applying a liquid-liquid extraction (LLE) followed by GC-MS analysis identified a wide variety of migrating compounds. Based on these screening results, the monitoring and quantification of the most important migrating compounds was further pursued. We describe the optimisation, validation and application of an LLE method for the extraction of these migrating compounds adapted to low concentrations. Generally, absolute recoveries between 70 and 110 % with RSDs < 20 % were obtained. Further, specific and quantitative GC-QqQ-MS and LC-QqQ-MS methods were developed and validated by evaluating the following parameters: sensitivity, selectivity, linearity, accuracy, precision, recoveries and matrix effects. Limits of quantification (LOQs) ranged between 0.6 and 8 μg kg
−1
for the majority of the selected compounds. Linearity ranged using Mandel’s fitting test between coefficients of determination (
R
2
) of 0.995 and 0.999. Both repeatability and reproducibility were demonstrated to be satisfactory considering the Horwitz equation. Finally, the methods were applied on a selection of baby bottles representative for the Belgian market. Several compounds previously identified by the screening approach were confirmed and adequately quantified. For instance, azacyclotridecan-2-one had a maximum migration value of 1091 μg kg
−1
whereas 4-propylbenzaldehyde migrated at 27 μg kg
−1
and 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (TXIB) at 348 μg kg
−1
. However, most of the targeted compounds were not detected or below the LOQ.
Bisphenol-A (BPA) has been used for many years as a monomer for polycarbonate (PC) polymers and epoxy resins from which it can be released into the food. Since BPA has endocrine disrupting ...properties, its use was prohibited for the production of polymers for food contact materials (FCMs) for children younger than 3 years old (EU regulation 10/2011). Consequently, alternatives to PC FCMs for infants, such as polypropylene or polyethersulphone baby bottles, have appeared on the market. Initially, these alternative materials were documented by a market survey in Belgium. 24 baby bottle types from different manufacturers were encountered here. Next, the major organic compounds migrating from these new baby bottles were identified. After sterilisation by boiling during 10 min, 3 consecutive migrations with simulant D1 (water:EtOH (50:50) were performed at 70°C during 2h (EU 10/2011). Afterwards, the migration solutions were analysed using a liquid-liquid extraction with EtOAc:n-hexane (1:1). Various compounds, such as alkanes, phthalates, antioxidants, etc. were identified by GC-MS. Unidentified peaks were further investigated by GC-(EI)TOF-MS and GC-(APCI)QTOF-MS for structural identification. Additionally, extracts were analysed by LC-QTOF-MS to determine the less volatile migrants, such as Bisphenol-S. Based on these results, the most toxic migrating compounds were monitored and quantified using validated GC- and LC-QqQ-MS methods. Finally, the effect of "real-life use conditions" was determined by means of duration tests such as microwave, sterilisation and dishwasher treatment and compared with a reference treatment (30 min at 40°C) and the standard EU "repetitive use conditions". Analysis of the 3rd migration step of the standard EU conditions showed that several not-authorised compounds were observed in some baby bottles exceeding 10 µg kg-1. However, all authorised compounds were detected below their respective specific migration limits (SML). The duration tests generally exhibited concentrations that were low and comparable to the reference experiment. Steam sterilisation was shown to be more recommendable for daily use of baby bottles, since it resulted in a lower release of substances afterwards. Repeated use of baby bottles under "real-life" conditions showed no increase in the migration of investigated compounds and, after some time, the migration of these compounds became even negligible.
Marmosylerythritol lipids (MELs) are currently one of the most promising biosurfactants because of their multifunctional applications and good biodegradability. Depending on the yeast strain and the ...feedstock used for the fermentation process, structural variations in the MELs obtained occur. Therefore, MELs produced by Pseudozyma aphidis DSMZ 70725 with a soybean oil feedstock were characterized by chromatography and mass spectrometry (MS). Column chromatography with silica provided fractionation of the different types of MEL. High-performance liquid chromatography combined with MS was employed for the analysis of the MEL fractions and crude mixtures. A characteristic MS pattern for the MELs was obtained and indications of the presence of new IVIEL homologues, showing the incorporation of longer and more unsaturated fatty acid chains than previously reported, were given. Gas chromatography-MS analysis confirmed the presence of such unsaturated fatty acid chains in the MELs, demonstrating the incorporation of fatty acids with lengths ranging from C.sub.8 to C.sub.14 and with up to two unsaturations per chain. The incorporation of C.sub.16 and C.sub.18 fatty acid chains requires further investigation. MS/MS data allowed the unambiguous identification of the fatty acids present in the MELs. The product ion spectra also revealed the presence of a new isomeric class of MELs, bearing an acetyl group on the erythritol moiety. Keywords Mannosylerythritol lipids * Mass spectrometry* Fatty acids * Liquid chromatography * Gas chromatography
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