Ultraviolet Protection From a Patented Amino Acid Complex Technology.

OBJECTIVE:   This study aimed to investigate the ultraviolet (UV) protection/repair benefits of a patented Amino Acid Complex (AAComplex). METHODS: I) AAComplex was incubated with dermal fibroblasts, with/without UVA, and collagen I was measured with a GlasBoxPlus device. II) A lotion, with/without AAComplex (1%) was applied topically to skin explants, following UVA irradiation, and quantified for health-related biomarkers (TNFalpha, histamine, and MMP-1). III) A broad spectrum sunscreen with SPF 46 and a skincare serum containing AAComplex (2%) were assessed using epidermal equivalents, in the presence of UV irradiation, for effects on IL-1alpha, thymine dimers, Ki-67, filaggrin and Nrf2. RESULTS: I) Collagen I synthesis in dermal fibroblasts was significantly decreased after UVA compared to without UV. The presence of AAComplex prevented this decrease. II) UVA irradiation of skin explants increased histamine, TNFα, and MMP-1. Hydrocortisone aceponate cream significantly decreases all 3 biomarkers. AAComplex contained lotion also significantly decreased all 3 biomarkers, the no AAComplex control lotion only reduced histamine. III) With the regimen of sunscreen + AAComplex contained skincare serum, the significant reduction in IL-1alpha was observed along with a complete recovery of Ki-67 and stimulation of filaggrin and Nrf2T. No thymine dimer positive cell was observed indicating the most positive skin impact from the regiment.  Conclusion: This research using different human skin models demonstrated that AAComplex can provide protection and damage repair caused by UV, at the ingredient level also when formulated in a serum or lotion formula. Skin may be best protected from UV damage when the regimen is used.   J Drugs Dermatol. 2024;23(5):366-375. doi:10.36849/JDD.7916.

Acid-catalyzed phenolation of lignin with tea polyphenol: Enhancing uv resistance and oxidation resistance for potential applications.

The rapid development of the industry has led to the destruction of the earth's ozone layer, resulting in an increasingly serious problem of excessive ultraviolet radiation. Exploring effective measures to address these problems has become a hot topic. Lignin shows promise in the design and preparation of anti-ultraviolet products due to its inherent properties. However, it is important to investigate way to enhance the reactivity of lignin and determine its application form in related products. In this study, phenolic reactions with tea polyphenols were conducted through acid-catalyzed conversion, utilizing organic solvent lignin as the primary material. The phenolic hydroxyl content of the original lignin increased significantly by 218.8 %, resulting in notable improvements in UV resistance and oxidation resistance for phenolic lignin. Additionally, micro-nanocapsule emulsions were formed using phenolic lignin particles as surfactants through ultrasonic cavitation with small-molecule sunscreens. A bio-based sunscreen was prepared with phenolated lignin micro-nanocapsules as the active ingredient, achieving an SPF 100.2 and demonstrating excellent stability. The sunscreen also exhibited strong antioxidant properties and impermeability, ensuring user safety. This research offers a current solution for improving the application of lignin in sunscreens while also broadening the potential uses of plant-based materials in advanced functional products.

UV-filter benzophenones suppress human, pig, rat, and mouse 11ß-hydroxysteroid dehydrogenase 1: Structure-activity relationship and in silico docking analysis.

Benzophenone chemicals (BPs) have been developed to prevent the adverse effects of UV radiation and they are widely contaminated. 11ß-Hydroxysteroid dehydrogenase 1 (11ß-HSD1) catalyze the conversion of inactive glucocorticoid to active glucocorticoid, playing critical role in many physiological function. However, the direct effect of BPs on human, pig, rat, and mouse 11ß-HSD1 remains unclear. In this study, we screened the inhibitory strength of 12 BPs on 4 species, and performed the structure-activity relationship (SAR) and in silico docking analysis. The inhibitory potency of BPs was: for human 11ß-HSD1, BP6 (IC50 = 18.76 µM) > BP8 (40.84 µM) > BP (88.89 µM) > other BPs; for pig 11ß-HSD1, BP8 (45.57 µM) > BP6 (59.44 µM) > BP2 (65.12 µM) > BP (135.56 µM) > other BPs; for rat 11ß-HSD1, BP7 (67.17 µM) > BP (68.83 µM) > BP8 (133.04 µM) > other BPs; and for mouse 11ß-HSD1, BP8 (41.41 µM) > BP (50.61 µM) > other BPs. These BP chemicals were mixed/competitive inhibitors of these 11ß-HSD1 enzymes. The 2,2'-dihydroxy substitutions in two benzene rings play a key role in enhancing the effectiveness of inhibiting 11ß-HSD1, possibly via increasing hydrogen bond interactions. Docking analysis shows that these BPs bind to NADPH/glucocorticoid binding sites and forms hydrogen bonds with catalytic residues Ser and/or Tyr. In conclusion, this study demonstrates that BP chemicals can inhibit 11ß-HSD1 from 4 species, and there are subtle species-dependent difference in the inhibitory strength and structural variations of BPs.

In vitro Safety Assessment of Extracts and Compounds From Plants as Sunscreen Ingredients.

This work investigated the safety of extracts obtained from plants growing in Colombia, which have previously shown UV-filter/antigenotoxic properties. The compounds in plant extracts obtained by the supercritical fluid (CO2) extraction method were identified using gas chromatography coupled to mass spectrometry (GC/MS) analysis. Cytotoxicity measured as cytotoxic concentration 50% (CC50) and genotoxicity of the plant extracts and some compounds were studied in human fibroblasts using the trypan blue exclusion assay and the Comet assay, respectively. The extracts from Pipper eriopodon and Salvia aratocensis species and the compound trans-ß-caryophyllene were clearly cytotoxic to human fibroblasts. Conversely, Achyrocline satureioides, Chromolaena pellia, and Lippia origanoides extracts were relatively less cytotoxic with CC50 values of 173, 184, and 89 µg/mL, respectively. The C. pellia and L. origanoides extracts produced some degree of DNA breaks at cytotoxic concentrations. The cytotoxicity of the studied compounds was as follows, with lower CC50 values representing the most cytotoxic compounds: resveratrol (91 µM) > pinocembrin (144 µM) > quercetin (222 µM) > titanium dioxide (704 µM). Quercetin was unique among the compounds assayed in being genotoxic to human fibroblasts. Our work indicates that phytochemicals can be cytotoxic and genotoxic, demonstrating the need to establish safe concentrations of these extracts for their potential use in cosmetics.

Evaluation of the protection of sunscreen products against long wavelength ultraviolet A1 and visible light-induced biological effects.

BACKGROUND: Long wavelength ultraviolet-A1 in combination with visible light induces hyperpigmentation, particularly in dark-skin phototypes. This study evaluated the efficacy of four sunscreen formulations in protecting against VL + UVA1 (370-700 nm). METHODS: The test products (A-D) were applied to the back of 12 volunteers, then irradiated with 320 J/cm2 VL + UVA1 (3.5% UVA1 [370-400 nm]). Immediately after irradiation, and at Days 1, 7, and 14, erythema and pigmentation were assessed by investigator global assessment (IGA), colorimetry (Δa* and ΔITA) and diffuse reflectance spectroscopy (DRS)-measured relative dyschromia (area under the curve AUC). Control areas were irradiated without sunscreen. RESULTS: Product D, containing titanium dioxide 11%, iron oxides 1%, and antioxidants, provided the highest and most consistent protection. Compared with unprotected irradiated control, it had statistically significantly less erythema on IGA, DRS (Δoxyhemoglobin), and colorimetry (Δa*) at Day 0; less pigmentation on IGA at all time points, on DRS (relative dyschromia) at Days 7 and 14, and on colorimetry (ΔITA) at Day 0. Product B, containing zinc oxide 12% plus organic UV filters, iron oxides 4%, and antioxidants, also showed some efficacy. CONCLUSION: Of the sunscreens tested, the tinted products provided better protection against VL + UVA1 than the non-tinted products. Since the product with 1% iron oxides was superior to the product with 4% iron oxides, further studies are needed to evaluate whether iron oxide content correlates with better protection.

A new eco-friendly and water-resistant sunscreen agent: Lecithin-based multilamellar liposomes.

BACKGROUND: UV skin exposure is an important matter of public health, as the worldwide rising prevalence of skin cancers indicates. However, a wide majority of commercially available sunscreens are responsible for ocean ecosystem damages such as coral reef degradation and phytoplankton mortality. AIMS: To answer the urge for new eco-friendly UV filters, we studied the use of lecithin-based multilamellar liposomes (MLLs) of controlled size and elasticity as a bio-sourced and biodegradable alternative to classic sunscreens. These parameters control allows different skin layers targeting. METHODS: The performance of two different MLLs compositions and a commercially available SPF50+ water-resistant liposomal sunscreen was compared on skin explants. SC-MLLs target the stratum corneum and Epi-MLLs the whole epidermis. Preparations were applied prior to skin irradiation. Their efficiencies were evaluated histologically (hematoxylin and eosin staining plus cyclobutane pyrimidine dimer [CPD] immunostaining) and by skin barrier quality assessment (trans-epithelial electrical resistance). Adhesiveness to the skin was also investigated. RESULTS: Altogether, ex vivo results indicate MLLs offer a solar protection as effective as a SPF50+ water-resistant liposomal sunscreen but with a better skin adhesiveness and an improved skin barrier function. CONCLUSION: Lecithin-based MLLs of controlled physicochemical parameters can be used as a new eco-friendly and water-resistant agent for solar protection. The stratum corneum targeted action of SC-MLLs appears to be more interesting, as SC-MLLs exhibit an overall better performance than Epi-MLLs at a lower cost. The skin barrier improvement showcased could be of interest to people suffering from dry skin or skin barrier impairment related disease.

Multi-omics approach to understand the impact of sun exposure on an in vitro skin ecosystem and evaluate a new broad-spectrum sunscreen.

A reconstructed human epidermal model (RHE) colonized with human microbiota and sebum was developed to reproduce the complexity of the skin ecosystem in vitro. The RHE model was exposed to simulated solar radiation (SSR) with or without SPF50+ sunscreen (with UVB, UVA, long-UVA, and visible light protection). Structural identification of discriminant metabolites was acquired by nuclear magnetic resonance and metabolomic fingerprints were identified using reverse phase-ultra high-performance liquid chromatography-high resolution mass spectrometry, followed by pathway enrichment analysis. Over 50 metabolites were significantly altered by SSR (p < 0.05, log2 values), showing high skin oxidative stress (glutathione and purine pathways, urea cycle) and altered skin microbiota (branched-chain amino acid cycle and tryptophan pathway). 16S and internal transcribed spacer rRNA sequencing showed the relative abundance of various bacteria and fungi altered by SSR. This study identified highly accurate metabolomic fingerprints and metagenomic modifications of sun-exposed skin to help elucidate the interactions between the skin and its microbiota. Application of SPF50+ sunscreen protected the skin ecosystem model from the deleterious effects of SSR and preserved the physiological interactions within the skin ecosystem. These innovative technologies could thus be used to evaluate the effectiveness of sunscreen.

Ring buckling and C=N isomerization pathways for efficient photoprotection in two nature-inspired UVA sunscreens revealed through ultrafast dynamics and high-level calculations.

Sunscreens provide a frontline defense for our DNA against the damage caused by ultraviolet (UV) radiation. The active ingredients in topically applied sunscreens that provide this defense are UV filters, which preferentially absorb or reflect UV radiation before it penetrates the skin and interacts with photosensitive nucleic acids. However, there are concerns related to human and environmental toxicity of current UV filters, and consequently a shift toward nature-inspired, particularly microbial, UV filters. In this paper, new physical insight is provided into the fundamental mechanisms of photoprotection in two synthetic analogs of mycosporine-like amino acid-type UV filters, demonstrating new methods of protection that are distinct from those of current commercial sunscreens, extending previous work in this area. Transient absorption measurements (both transient electronic absorption spectroscopy and transient vibrational absorption spectroscopy) are combined with steady-state studies and high-level computational results to aid our mapping of the experimentally derived lifetimes to real-time photodynamic processes. The conclusions reached here pave the way toward developing new and more efficient biomimetic DNA photoprotectant materials.

Assessment of the photoprotective potential and structural characterization of secondary metabolites of Antarctic fungus Arthrinium sp.

Interest in Antarctic fungi has grown due to their resilience in harsh environments, suggesting the presence of valuable compounds from its organisms, such as those presenting photoprotective potential, since this environment suffers the most dangerous UV exposure in the world. Therefore, this research aimed to assess the photoprotective potential of compounds from sustainable marine sources, specifically seaweed-derived fungi from Antarctic continent. These studies led to discovery of photoprotective and antioxidant properties of metabolites from Arthrinium sp., an endophytic fungus from Antarctic brown algae Phaeurus antarcticus. From crude extract, fractions A-I were obtained and compounds 1-6 isolated from E and F fractions, namely 3-Hydroxybenzyl alcohol (1), (-)-orthosporin (2), norlichexanthone (3), anomalin B (4), anomalin A (5), and agonodepside B (6). Compounds 1, 2, and 6 were not previously reported in Arthrinium. Fraction F demonstrated excellent absorbance in both UVA and UVB regions, while compound 6 exhibited lower UVB absorbance, possibly due to synergistic effects. Fraction F and compound 6 displayed photostability and were non-phototoxic to HaCaT cells. They also exhibited antioxidant activity by reducing intracellular ROS production induced by UVA in keratinocyte monolayers and reconstructed human skin models (resulting in 34.6% and 30.2% fluorescence reduction) and did not show irritation potential in HET-CAM assay. Thus, both are promising candidates for use in sunscreens. It is noted that Fraction F does not require further purification, making it advantageous, although clinical studies are necessary to confirm its potential applicability for sunscreen formulations.

Recent progress in unraveling the biosynthesis of natural sunscreens mycosporine-like amino acids.

Exposure to ultraviolet (UV) rays is a known risk factor for skin cancer, which can be notably mitigated through the application of sun care products. However, escalating concerns regarding the adverse health and environmental impacts of synthetic anti-UV chemicals underscore a pressing need for the development of biodegradable and eco-friendly sunscreen ingredients. Mycosporine-like amino acids (MAAs) represent a family of water-soluble anti-UV natural products synthesized by various organisms. These compounds can provide a two-pronged strategy for sun protection as they not only exhibit a superior UV absorption profile but also possess the potential to alleviate UV-induced oxidative stresses. Nevertheless, the widespread incorporation of MAAs in sun protection products is hindered by supply constraints. Delving into the biosynthetic pathways of MAAs can offer innovative strategies to overcome this limitation. Here, we review recent progress in MAA biosynthesis, with an emphasis on key biosynthetic enzymes, including the dehydroquinate synthase homolog MysA, the adenosine triphosphate (ATP)-grasp ligases MysC and MysD, and the nonribosomal peptide synthetase (NRPS)-like enzyme MysE. Additionally, we discuss recently discovered MAA tailoring enzymes. The enhanced understanding of the MAA biosynthesis paves the way for not only facilitating the supply of MAA analogs but also for exploring the evolution of this unique family of natural sunscreens. ONE-SENTENCE SUMMARY: This review discusses the role of mycosporine-like amino acids (MAAs) as potent natural sunscreens and delves into recent progress in their biosynthesis.

Bioconjugation of Vegetable Oils with UV Absorbers: New Approach in Skin Photoprotection.

We reported the tunable synthesis of new vegetable oil-UV filter bioconjugates using sea buckthorn oil (SBO) and p-methoxycinnamic acid (p-MCA) as an alternative to the common UV filter, ethylhexyl-p-methoxycinnamate (octinoxate). The synthetic strategy is based on the sustainable ring-opening reaction of epoxidized SBO with p-MCA in heterogenous catalysis in eco-friendly solvents. The amount of UV-absorptive moieties grafted on the triglyceride backbone is controlled by different epoxidation degrees as determined by NMR spectroscopy. The performance of the new UV-absorber bioconjugates was assessed by in vitro sun protection factor (SPF) measurements after inclusion in SBO-ethylcellulose (EC) oleogels and comparison with the SPF value of the SBO-EC-octinoxate oleogel with equivalent p-MCA acid moieties (10% wt/wt). The concentration obtained for the SBO-EC oleogel formulated with the bioconjugate with the lowest degree of functionalization, namely 55%, represents 45% of the SPF determined for the SBO-EC-octinoxate oleogel, regardless of the concentration of measured solutions. The new concept of vegetable oil-UV-absorber bioconjugates has potential UV-B photoprotective properties when included in oleogel formulations and deserves further investigation of their properties and stability including association with UV-A absorbers, respectively.

Microbial consortia degrade several widely used organic UV filters, but a number of hydrophobic filters remain recalcitrant to biodegradation.

Organic UV filters are important ingredients in many personal care products, including sunscreens. Evaluating the biodegradability of organic UV filters is key to estimate their recalcitrance and environmental fate and thus central to their overall environmental risk assessment. In order to further understand the degradation process, the aim was to investigate whether specific consortia could degrade certain UV filters. Several bacterial strains were isolated from enrichment cultures actively degrading octocrylene (OC), butyl methoxydibenzoylmethane (BM), homosalate (HS), and 2-ethylhexyl salicylate (ES) and were utilized to construct an in-house consortium. This synthetic consortium contained 27 bacterial strains and degraded OC, BM, HS, and ES 60-80% after 12 days, but not benzophenone-3 (BP3), methoxyphenyl triazine (BEMT), methylene bis-benzotriazolyl tetramethylbutylphenol (MBBT), diethylhexyl butamido triazone (DBT), ethylhexyl triazone (EHT), or diethylamino hydroxybenzoyl hexyl benzoate (DHHB). Furthermore, several commercial microbial mixtures from Greencell were tested to assess their degradation activity toward the same organic UV filters. ES and HS were degraded by some of the commercial consortia, but to a lesser extent. The rest of the tested UV filters were not degraded by any of the commercial bacterial mixes. These results confirm that some organic UV filters are recalcitrant to biodegradation, while others are degraded by a specific set of microorganisms.

Construction of photo-responsive lignin as a broad-spectrum sunscreen agent.

Lignin has potential to serve as promising sunscreen agents as it has good ultraviolet (UV) absorption and antioxidant properties. However, the weak absorption capacity of lignin in the long-wave UV region (UVA, 320-400 nm) limits its further development. In this work, a spiropyran-modified lignin (DLSP) with photo-responsive property was prepared by in-situ construction of spiropyran (SP) structure in the demethylated lignin (DL). Due to the presence of SP moiety, the absorption of DLSP in the UVA region was significantly improved. Under UV irradiation, its absorption peak was redshifted as unconjugated SP form isomerized to conjugated merocyanine (MC) form, and the UVA/UVB ratio increased from 0.62 to 0.74. The free-radical scavenging ability of lignin could protect SP from photodegradation, which provided DLSP excellent fatigue resistance. DLSP were blended into creams to investigate its sunscreen performance. Results indicated that DLSP exhibited radiation-enhanced sunscreen performance, the sun protection factor (SPF) of cream containing 10 wt% of DLSP improved from 20 to 67 after 8 h of UV irradiation. Moreover, DLSP showed low skin penetration and good biocompatibility. These results provide a useful guideline for the rational design of sunscreens with special functionalities.

Assessment of the photoprotection properties of hair cosmetics using the hemispherical directional reflectance method.

BACKGROUND: Solar radiation is responsible for changes in the structure of human hair, the damages include proteins (65%-95%), lipids, and melanin. The aim was to examine the effectiveness of sunscreen in hair cosmetics and whether hair color affects it. MATERIALS AND METHODS: The study included nine women, divided according to hair color to three groups: light, dark, and gray hair. The 410-Solar reflectometer was used in five time points. The hair was divided into three strands, one product applied to each. RESULTS: Dark hair showed the highest absorption of radiation in all wavelength ranges, the reflectance before products application was significantly higher than the hair reflectance immediately after application. The effect of sunscreens on light hair reflectance was found at wavelengths 400 and 720 nm and between 1000 and 2500 nm, the reflectance before application was significantly higher than the reflectance after. The use of products on gray hair did not have a significant effect on hair reflectance at wavelengths 400-1100 nm, the effect of sunscreens on the gray hair reflectance was observed in the UV and infrared range, the reflectance before application was significantly higher than immediately after. CONCLUSIONS: The results showed that the 410-Solar reflectometer is useful to assess the effectiveness of hair sunscreens. All three tested hair products do not show the expected protection properties. Dark hair showed the highest absorption of radiation in all wavelength ranges, suggesting that dark hair should be more protected against radiation than light and gray hair.

Applications of mycosporine-like amino acids beyond photoprotection.

Recent years have seen a lot of interest in mycosporine-like amino acids (MAAs) because of their alleged potential as a natural microbial sunscreen. Since chemical ultraviolet (UV) absorbers are unsafe for long-term usage, the demand for natural UV-absorbing substances has increased. In this situation, MAA is a strong contender for an eco-friendly UV protector. The capacity of MAAs to absorb light in the UV-A (320-400 nm) and UV-B (280-320 nm) range without generating free radicals is potentially relevant in photoprotection. The usage of MAAs for purposes other than photoprotection has now shifted in favor of medicinal applications. Aside from UV absorption, MAAs also have anti-oxidant, anti-inflammatory, wound-healing, anti-photoaging, cell proliferation stimulators, anti-cancer agents, and anti-adipogenic properties. Recently, MAAs application to combat SARS-CoV-2 infection was also investigated. In this review article, we highlight the biomedical applications of MAAs that go beyond photoprotection, which can help in utilizing the MAAs as promising bioactive compounds in both pharmaceutical and cosmetic applications.

Salting-out assisted liquid-liquid extraction combined with LC-MS/MS for the simultaneous determination of seven organic UV filters in environmental water samples: method development and application.

Organic UV filters (OUVFs), the active ingredient in sunscreens, are of environmental concern due to reported ecotoxicological effects in aquatic biota. Determining the environmental concentrations of these chemicals is essential for understanding their fate and potential environmental risk. Salting-out assisted liquid-liquid extraction (SALLE) coupled with liquid-chromatography tandem mass spectrometry (LC-MS/MS) was developed for simultaneous extraction, separation, and quantification of seven OUVFs (2,4-dihydroxybenzophenone, 2,2',4,4'-tetrahydroxybenzophenone, 4-methylbenzylidene camphor, butyl-methoxy-dibenzoyl methane, octocrylene, octyl methoxycinnamate, and oxybenzone). Method detection limits (MDLs) ranged from 11 to 45 ng/L and practical quantification limits (PQLs) from 33 to 135 ng/L. Method trueness, evaluated in terms of recovery, was 69-127%. Inter-day and intra-day variability was < 6% RSD. The coefficients of determination were > 0.97. The method was applied to river and seawater samples collected at 19 sites in and near Port Phillip Bay, Australia, and temporal variation in OUVF concentrations was studied at two sites. Concentrations of OUVF were detected at 10 sites; concentrations of individual OUVFs were 51-7968 ng/L, and the maximum total OUVF concentration detected at a site was 8431 ng/L. Recreational activity and water residence time at the site contributed to OUVF's environmental presence and persistence. The benefits of the SALLE-LC-MS/MS method include its simple operation, good selectivity, precision over a wide linear range, and that obtained extracts can be directly injected into the LC-MS/MS, overall making it an attractive method for the determination of these OUVFs in environmental water matrices. To our knowledge, this is the first report of the occurrence of OUVFs in Port Phillip Bay, Australia.

Photobiology: Fish eggs go sunny side up.

The UV radiation in sunlight can damage organisms. A new study reveals that female zebrafish deposit a chemical sunscreen into their eggs to protect their developing embryos, a feat that has been lost in fish species whose embryos never experience sunlight.

New developments in sunscreens.

Topical sunscreen application is one of the most important photoprotection tool to prevent sun damaging effects in human skin at the short and long term. Although its efficacy and cosmeticity have significantly improved in recent years, a better understanding of the biological and clinical effects of longer wavelength radiation, such as long ultraviolet A (UVA I) and blue light, has driven scientists and companies to search for effective and safe filters and substances to protect against these newly identified forms of radiation. New technologies have sought to imbue sunscreen with novel properties, such as the reduction of calorific radiation. Cutaneous penetration by sunscreens can also be reduced using hydrogels or nanocrystals that envelop the filters, or by binding filters to nanocarriers such as alginate microparticles, cyclodextrins, and methacrylate polymers. Finally, researchers have looked to nature as a source of healthier products, such as plant products (e.g., mycosporines, scytonemin, and various flavonoids) and even fungal and bacterial melanin, which could potentially be used as substitutes or enhancers of current filters.

Catching nano: Evaluating the fate and behaviour of nano-TiO2 in swimming pools through dynamic simulation modelling.

Engineered titanium dioxide nanoparticles (nano-TiO2) in consumer products such as sunscreens widely used by swimmers in aquatic settings have raised concerns about their potential adverse impact on ecosystems and human health due to their small size and unique physicochemical properties. Therefore, this research paper aims to investigate the fate and behaviour of nano-TiO2 from sunscreens in swimming pools using System Dynamics Modelling. The study developed a dynamic simulation model that considers various factors, including weather conditions, sunscreen and pool usage behaviour, filtration efficacy, pool maintenance, water chemistry, pool chemicals, and TiO2 concentration levels, which can affect exposure levels for different scenarios. The study considered non-linear interdependent relationships, feedback structures, and temporal changes and dealt with parameter uncertainties through Monte Carlo analyses. The results reveal that the regular use of sunscreen leads to nano-TiO2 concentrations ranging from 0.001 to 0.05 mg/L within a year, reflecting seasonal and pool usage variations. The study also found that changes in the weight percentage of TiO2 in the sunscreen formulation and the filtration duration per day are the most sensitive factors affecting TiO2 concentrations. Scenario analyses exploring different nano-TiO2 removal strategies suggested that one daily turnover is necessary for sufficient removal. Regular manual pool maintenance and monthly use of a pool clarifier are recommended for enhanced and accelerated removal without substantial additional costs. The study is novel in its integrated approach, combining empirical work with dynamic simulations, resulting in a novel approach to model the environmental fate and behaviour of nano-TiO2. The study makes important methodological contributions to the field and has initiated an interdisciplinary collaboration to create more accurate models. This study is of great significance as it presents a pioneering analysis of the impact of sunscreen properties, user behaviour, and environmental stressors on the fate and behaviour of nano-TiO2 in swimming pools.

Health risks posed by environmental benzophenone-type ultraviolet filters (BP-UVFs): An investigation into the binding of BP-UVFs to trypsin and their adverse effects.

Benzophenone-type ultraviolet filters (BP-UVFs) are ubiquitous in the environment, and people frequently ingest them via food chain and drinking water. However, there is no clear information about whether BP-UVFs are detrimental to human health. Herein, experiments using multi-spectroscopy revealed typical BP-UVFs, i.e., benzophenone (BP), 2-hydroxybenzophenone (2-OHBP), 4-hydroxybenzophenone (4-OHBP), 2,2'-dihydroxybenzophenone (2,2'-OHBP), 2,4-dihydroxybenzophenone (2,4-OHBP), 4,4'-dihydroxybenzophenone (4,4'-OHBP), 2,4,4'-trihydroxybenzophenone (2,4,4'-OHBP), 2,2',4,4'-tetraphydroxybenzophenone (2,2',4,4'-OHBP), 2-hydroxy-4-methoxybenzophenone (2-OH-4-MeOBP) and 2,2'-dihydroxy-4-methoxybenzophenone (2,2'-OH-4-MeOBP), could bind to the active site of trypsin with different binding constants (2.69 × 104-1.07 × 106 L/mol), cause structural abnormalities and inhibit the enzymatic activity in varying degrees, indicating that the BP-UVFs ingestion poses a risk to human health. In contrast to previous research, this study systematically analysed the binding mechanism using an innovative combination of molecular docking and advanced quantum chemistry calculations, including molecular dynamics simulations, energy calculations, etc. The results revealed that most amino acids that make up trypsin have a greater positive electrostatic surface potential (ESP). Therefore, the greater the area and distribution of negative ESP in a particular BP-UVFs, the more easily it will bind to trypsin. This provides new insight into the binding of pollutants to proteins. This study suggests a need for better monitoring and control of environmental BP-UVFs.