Kinetic Assumptions Research Articles

Evaluation of Decay Kinetics of Black Elderberry Antioxidants from Fruits and Flowers.

The health-promoting properties of black elderberry are related to its high content of polyphenols (natural antioxidants), which eliminate free radicals and prevent the formation of oxidative stress responsible for many diseases. The aim of this work was to determine, the anti-radical effect of Sambucus nigra infusions based on the reaction with 2,2-diphenyl-1-picrylhydrazyl (DPPH) and galvinoxyl (Glv) radicals and to determine the function describing the disappearance curves of these radicals. The antioxidant properties of infusions obtained from the flowers and fruits of this plant were tested using the modified Brand-Williams method using DPPH and Glv radicals. Higher antioxidant activity towards both the DPPH and Glv radicals was found in flowers compared to fruits. In addition, it was found that the process of quenching radicals in the reaction with Sambucus nigra infusions proceeds in accordance with the assumptions of second-order reaction kinetics. The infusion obtained from flowers quenched radicals faster than fruit infusions. The applied second-order kinetics equation may enable estimation of antioxidants levels in natural sources of radicals.

Investigation of the effect of mechanical activation on nickel and cobalt extraction from laterite at atmospheric pressure by kinetics and leach residue analysis

ABSTRACT Nickel and cobalt extraction from laterite has been studied for years but has not been investigated enough by leach residue analysis. Also, the kinetic approach and leach residue analysis become important when mechanical activation improves nickel and cobalt extraction. Various kinetic assumptions were applied to understand the dissolution behaviour of Ni, Co, and Fe. The ore was activated mechanically in a planetary ball mill as a pre-treatment. The effects of liquid-to-solid ratio, acid ratio, leaching time, and temperature on the leaching of non-activated ore were studied to fix the parameters for the leaching of pre-treated ore. Leaching efficiencies of activated ore for 15 and 60 min exhibited better results at lower temperatures and shorter times than non-activated ore. Nickel extraction has 70% efficiency for 5 min leaching at 95°C in mechanically activated ore. Besides higher dissolution efficiency, apparent activation energy (Ea) decreased. Dissolution of metals from non-activated and activated ore was found to be mixed-controlled. Two different diffusion-controlled mechanisms that differ in the diffusion coefficient-time relationship were detected. An analysis of leach residue supported this finding.

Identification of an Allele-Specific Transcription Factor Binding Interaction that May Regulate PLA2G2A Gene Expression.

The secreted phospholipase A2 (sPLA2) isoform, sPLA2-IIA, has been implicated in a variety of diseases and conditions, including bacteremia, cardiovascular disease, COVID-19, sepsis, adult respiratory distress syndrome, and certain cancers. Given its significant role in these conditions, understanding the regulatory mechanisms impacting its levels is crucial. Genome-wide association studies (GWAS) have identified several single nucleotide polymorphisms (SNPs), including rs11573156, that are associated with circulating levels of sPLA2-IIA. The work in the manuscript leveraged 4 publicly available datasets to investigate the mechanism by which rs11573156 influences sPLA2-IIA levels via bioinformatics and modeling analysis. Through genotype-tissue expression (GTEx), 234 expression quantitative trait loci (eQTLs) were identified for the gene that encodes for sPLA2-IIA, PLA2G2A. SNP2TFBS was used to ascertain the binding affinities between transcription factors (TFs) to both the reference and alternative alleles of identified eQTL SNPs. Subsequently, candidate TF-SNP interactions were cross-referenced with the ChIP-seq results in matched tissues from ENCODE. SP1-rs11573156 emerged as the significant TF-SNP pair in the liver. Further analysis revealed that the upregulation of PLA2G2A transcript levels through the rs11573156 variant was likely affected by tissue SP1 protein levels. Using an ordinary differential equation based on Michaelis-Menten kinetic assumptions, we modeled the dependence of PLA2G2A transcription on SP1 protein levels, incorporating the SNP influence. Collectively, our analysis strongly suggests that the difference in the binding dynamics of SP1 to different rs11573156 alleles may underlie the allele-specific PLA2G2A expression in different tissues, a mechanistic model that awaits future direct experimental validation. This mechanism likely contributes to the variation in circulating sPLA2-IIA protein levels in the human population, with implications for a wide range of human diseases.

Synthesis and Characterization of Iron-Rich Glauconite Nanorods by a Facile Sonochemical Method for Instantaneous and Eco-friendly Elimination of Malachite Green Dye from Aquatic Environments.

Novel glauconite nanorods (GNRs) were synthesized by the sonication-induced chemical expansion and scrolling process of natural glauconite. The synthetic nanostructure was characterized by different analytical techniques as a superior adsorbent for the malachite green dye (MG). The synthetic GNRs were detected as porous nanorods with an average length of 150 nm to 5 μm, an average diameter of 25 to 200 nm, and a specific surface area of 123.7 m2/g. As an adsorbent for MG, the synthetic GNRs showed superior uptake capacity up to 1265.6 mg/g at the saturation stage, which is higher than most of the recently developed highly adsorbent dyes. The adsorption behavior and mechanistic properties were depicted by using modern and traditional equilibrium modeling. The kinetic assumption of the pseudo-first-order model (R2 > 0.94) and the classic isotherm of the Langmuir equilibrium model (R2 > 0.97) were used to describe the adsorption reactions. The steric investigation demonstrates that each active site on the surface of GNRs can adsorb up to three MG molecules (n = 2.19-2.48) in vertical orientation involving multimolecular mechanisms. Also, the determined active site density (577.89 mg/g) demonstrates the enrichment of the surface of GNRs with numerous adsorption receptors with strong affinity for the MG dye. The energetic study, including Gaussian energy (6.27-7.97 kJ/mol) and adsorption energy (9.45-10.43 kJ/mol), revealed that GNRs had physically adsorbed the dye, which might involve electrostatic attraction, hydrogen bonding, van der Waals forces, and dipole forces. The internal energy, enthalpy, and entropy determined the exothermic and spontaneous uptake of MG.

Synthesis and characterization of chitosan hybridized zinc phosphate/hydroxyapatite core shell nanostructure and its potentiality as delivery system of oxaliplatin drug

An advanced form of zinc phosphate/hydroxyapatite nanorods with a core-shell structure (ZPh/HPANRs) was made and then hybridized with chitosan polymeric chains to make a safe biocomposite (CH@ZPh/HPANRs) that improves the delivery structure of traditional oxaliplatin (OXPN) chemotherapy during the treatment of colorectal cancer cells. The qualifications of CH@ZPh/HPANRs in comparison with ZPh/HPANRs as a carrier for OXPN were followed based on loading, release, and cytotoxicity. CH@ZPh/HPANRs composite exhibits a notably higher OXPN loading capacity (321.75 mg/g) than ZPh/HPANRs (127.2 mg/g). The OXPN encapsulation processes into CH@ZPh/HPANRs display the isotherm behavior of the Langmuir model (R2 = 0.99) and the kinetic assumptions of pseudo-first-order kinetics (R2 > 0.89). The steric studies reflect a strong increment in the quantities of the free sites after the chitosan hybridization steps (Nm = 34.6 mg/g) as compared to pure ZPh/HPANRs (Nm = 18.7 mg/g). Also, the capacity of each site was enhanced to be loaded by 10 OXPN molecules (n = 9.3) in a vertical orientation. The OXPN loading energy into CH@ZPh/HPANRs (<40 KJ/mol) reflects physical loading reactions involving van der Waals forces and hydrogen bonding. The OXPN release profiles of CH@ZPh/HPANRs exhibit slow and controlled properties for about 140 h at pH 7.4 and 80 h at pH 5.5. The release kinetics and diffusion exponent (>0.45) signify non-Fickian transport and a complex erosion/diffusion release mechanism. The free CH@ZPh/HPANRs particles display a considerable cytotoxic effect on the HCT-116 cancer cells (9.53 % cell viability), and their OXPN-loaded product shows a strong cytotoxic effect (1.83 % cell viability).

Hybrid-modeling for PTFE polymerization reaction with deep learning-based reaction rate model

Abstract The tetrafluoroethylene (TFE) polymerization process is an essential industrial process to produce polytetrafluoroethylene (PTFE), which is extensively utilized in aerospace and medical domains. A precise mechanism model is a prerequisite for comprehensively understanding this process. However, significant uncertainties in the kinetic model parameters may hinder attaining an optimal reaction rate. This study proposes a hybrid polymerization reaction model that integrates process mechanism modeling and data-driven modeling to address this challenge. In the hybrid modeling approach, the mechanism model for the polymerization reaction is developed based on reaction kinetic and thermodynamic assumptions. Additionally, a long short-term memory (LSTM) neural network is employed to predict the reaction rate for chain initiation by leveraging temporal relationships derived from archived measurements. The proposed methodology is implemented using a PTFE polymer reactor system, and experimental comparisons affirm its superior performance and effectiveness.

Synthesis and Characterization of Mg-Hydroxyapatite and Its β-Cyclodextrin Composite as Enhanced Bio-Carrier of 5-Fluorouracil Drug; Equilibrium and Release Kinetics.

An advanced form of magnesium-doped hydroxyapatite (Mg·HAP) was integrated in composite with β-cyclodextrin producing a safe biocomposite (β-CD/HAP) as an enhanced delivery structure of traditional 5-fluorouracil (5-FU) chemotherapy during the treatment stages of colorectal cancer cells. The qualifications of β-CD/HAP as a carrier for 5-FU were followed based on the loading, release, and cytotoxicity as compared to Mg·HAP. β-CD/HAP composite exhibits notably higher 5-FU encapsulation capacity (272.3 mg/g) than Mg·HAP phase (164.9 mg/g). The 5-FU encapsulation processes into β-CD/HAP display the isotherm behavior of the Freundlich model (R2 = 0.99) and kinetic assumptions of pseudo-first order kinetic (R2 > 0.95). The steric studies reflect a strong increment in the quantities of the free sites after the β-CD integration steps (Nm = 61.2 mg/g) as compared to pure Mg·HAP (Nm = 42.4 mg/g). Also, the capacity of each site was enhanced to be loaded by 5 of 5-FU molecules (n = 4.45) in a vertical orientation. The 5-FU encapsulation energy into β-CD/HAP (<40 kJ/mol) reflects physical encapsulation reactions involving van der Waals forces and hydrogen bonding. The 5-FU release profiles of β-CD/HAP exhibit slow and controlled properties for about 80 h either in gastric fluid (pH 1.2) or in intestinal fluid (pH 7.4). The release kinetics and diffusion exponent (>0.45) signify non-Fickian transport and complex erosion/diffusion release mechanism. The free β-CD/HAP particles display a considerable cytotoxic effect on the HCT-116 cancer cells (33.62% cell viability) and its 5-FU-loaded product shows a strong cytotoxic effect (2.91% cell viability).

New directions for the Tea Bag Index: Alternative teabags and concepts can advance citizen science

AbstractSince its first publication in 2013, the Tea Bag Index (TBI) has attained widespread ecological application, generating scientific data on stabilization and turnover of organic matter in soils. As a result of manufacturing changes (net structure, net material, tea varieties) in the past years, a critical examination of alternative tea bag products is necessary. The present study for the first time generated decomposition data on a wide range of potential alternative tea brands (four brands tested) and varieties (rooibos [RB], green [GT], black [BT], and peppermint tea [PM]). They were tested in both a laboratory and a field experiment lasting 90 days. Under controlled laboratory conditions GT, BT, and PM corresponded well to the kinetic assumptions of an asymptote model of the TBI, but RB did not. In the field experiment, the tea mass remaining after 90 days was determined for all tea bags across different land uses (arable land, grassland, and forest). BT imitated the decomposition behavior of Lipton's original GT even better than any of the GT tested. The finer structure of Lipton's new tea bag nets did not negatively affect the precision of resultant remaining masses and thus can be recommended for future studies. In conclusion, alternative tea bags should be explored across brands as well as varieties. Based on our findings, we proposed an update of the TBI, which is based on the readily feasible modeling of the decomposition curve. Crucial is the combined consideration of both multiple tea varieties and incubation intervals of different durations.

Design of a generic method for single dual-tracer PET imaging acquisition in clinical routine

Using different tracers in positron emission tomography (PET) imaging can bring complementary information on tumor heterogeneities. Ideally, PET images of different tracers should be acquired simultaneously to avoid the bias induced by movement and physiological changes between sequential acquisitions. Previous studies have demonstrated the feasibility of recovering separated PET signals or parameters of two or more tracers injected (quasi-)simultaneously in a single acquisition. In this study, a generic framework in the context of dual-tracer PET acquisition is proposed where no strong kinetic assumptions nor specific tuning of parameters are required. The performances of the framework were assessed through simulations involving the combination of [18F]FCH and [18F]FDG injections, two protocols (90 and 60 min acquisition durations) and various activity ratios between the two injections. Preclinical experiments with the same radiotracers were also conducted. Results demonstrate the ability of the method both to extract separated arterial input functions (AIF) from noisy image-derived input function and to separate the dynamic signals and further estimate kinetic parameters. The compromise between bias and variance associated with the estimation of net influx rate K i shows that it is preferable to use the second injected radiotracer with twice the activity of the first for both 90 min [18F]FCH+[18F]FDG and 60 min [18F]FDG+[18F]FCH protocols. In these optimal settings, the weighted mean-squared-error of the estimated AIF was always less than 7%. The K i bias was similar to the one of single-tracer acquisitions; below 5%. Compared to single-tracer results, the variance of K i was twice more for 90 min dual-tracer scenario and four times more for the 60 min scenario. The generic design of the method makes it easy to use for other pairs of radiotracers and even for more than two tracers. The absence of strong kinetic assumptions and tuning parameters makes it suitable for a possible use in clinical routine.

Characterization of cellulose-functionalized phillipsite biocomposite as an enhanced carrier of oxaliplatin drug during the treatment of colorectal cancer: loading, release, and cytotoxicity.

Natural phillipsite (N.Ph) was hybridized with cellulose fibers to produce a safe biocomposite (CF/N.Ph) as an enhanced delivery structure of traditional oxaliplatin (OXPN) chemotherapy during the treatment stages of colorectal cancer cells. The requirements of CF/N.Ph as a carrier for OXPN were followed based on the loading, release, and cytotoxicity compared to N.Ph. CF/N.Ph composite exhibits a notably higher OXPN encapsulation capacity (311.03 mg g-1) than the N.Ph phase (79.6 mg g-1). The OXPN encapsulation processes into CF/N.Ph display the isotherm behavior of the Freundlich model (R2 = 0.99) and the kinetic assumptions of pseudo-first order kinetic (R2 > 0.95). The steric studies reflect a strong increment in the quantities of the free sites after the cellulose hybridization steps (Nm = 100.01 mg g-1) compared to pure N.Ph (Nm = 27.94 mg g-1). Additionally, the capacity of each site was enhanced to be loaded by 4 OXPN molecules (n = 3.11) compared to 3 by N.Ph (n = 2.85) in a vertical orientation. The OXPN encapsulation energy into CF/N.Ph (<40 kJ mol-1) reflects physical encapsulation reactions involving electrostatic attraction, van der Waals forces, and hydrogen bonding. The OXPN release profiles of CF/N.Ph exhibit slow and controlled properties for about 150 h either at pH 5.5 or at pH 7.4. The release kinetics and diffusion exponent (>0.45) signify non-Fickian transport and a complex erosion/diffusion release mechanism. The free CF/N.Ph particles display a considerable cytotoxic effect on HCT-116 cancer cells (46.91% cell viability), and its OXPN-loaded product shows a strong cytotoxic effect (3.14% cell viability).

Synthesis and characterization of Mg-hydroxyapatite and its cellulose hybridized structure as enhanced bio-carrier of oxaliplatin drug; equilibrium and release kinetics.

An advanced form of magnesium-doped hydroxyapatite (Mg HAP) was synthesized and hybridized with cellulose fibers, producing a safe biocomposite (CF/Mg HAP) as an enhanced delivery structure of traditional oxaliplatin (OXPN) chemotherapy drug during the treatment stages of colorectal cancer. The qualifications of CF/Mg HAP as a carrier for OXPN were followed based on loading, release, and cytotoxicity as compared to Mg HAP. The CF/Mg HAP composite exhibits a notably higher OXPN encapsulation capacity (256.2 mg g-1) than the Mg HAP phase (148.9 mg g-1). The OXPN encapsulation process into CF/Mg HAP displays the isotherm behavior of the Langmuir model (R2 = 0.99) and the kinetic assumptions of pseudo-first-order kinetics (R2 > 0.95). The steric studies reflect a strong increment in the quantities of the free sites after the cellulose hybridization steps (Nm = 178.58 mg g-1) as compared to pure Mg HAP (Nm = 69.39 mg g-1). Also, the capacity of each site was enhanced to be loaded by 2 OXPN molecules (n = 1.43) in a vertical orientation. The OXPN encapsulation energy into CF/Mg HAP (<40 kJ mol-1) reflects physical encapsulation reactions involving van der Waals forces and hydrogen bonding. The OXPN release profiles of CF/Mg HAP exhibit slow and controlled properties for about 100 h, either at pH 5.5 or pH 7.4. The release kinetics and diffusion exponent (>0.45) signify non-Fickian transport and a complex erosion/diffusion release mechanism. The free CF/Mg HAP particles display a considerable cytotoxic effect on the HCT-116 cancer cells (21.82% cell viability), and their OXPN-loaded product shows a strong cytotoxic effect (1.85% cell viability).

Analysis of continuous enzyme kinetic data using ICEKAT.

ICEKAT (Interactive Continuous Enzyme Analysis Tool) is an interactive web-based program for calculating initial rates and kinetic parameters (e.g., Vmax, kcat, KM, EC50, IC50) from continuous enzyme kinetic assay data that satisfy Michaelis-Menten and steady-state kinetic assumptions. ICEKAT is valuable in educational and research settings to consistently and accurately calculate initial rates and kinetic parameters, increasing assay veracity and reproducibility. Provided freely online to the scientific community, ICEKAT has been cited in at least 26 publications, and the initial journal article has been accessed nearly 9000 times since its debut in 2020 (Olp et al., 2020). Here, we provide in-depth instructions for software use, offer vital considerations for data analysis, and highlight updated software features for new and existing users. Through ICEKAT, we aim for the analysis of data from continuous enzyme kinetic studies worldwide to become more rapid, reliable, and repeatable. ICEKAT remains free of charge and available to all scientists at https://icekat.herokuapp.com/icekat; the source code for local use is found at https://github.com/SmithLabMCW/icekat.

Photocatalytic degradation of Congo red pigment by V2O5–TiO2 nanohybrid

Abstract In this report, the photodecolorization of Congo red pigment by V2O5–TiO2 nanohybrid was analyzed. Sonication approach was employed to produce V2O5–TiO2 nanohybrid materials. X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), high-resolution electron microscopy (TEM), BET-surface rea analyzer, and UV spectroscopy were utilized to describe the V2O5–TiO2 nanohybrid materials. Meanwhile, the photocatalytic behavior, pH, and reactive oxygen are examined in detail to explain CR pigment decolorization. Congo red pigment photodestruction exhibited a rate constant of 0.03567 (min−1) and a decolorization rate of 96%. The degradation efficiency of Congo red pigment by V2O5–TiO2 catalysts follows the pseudo-first-order kinetics assumption. The findings of this work displayed that V2O5–TiO2 act as a highly efficient nanocatalyst for destroying pigments in water.

Enhanced adsorption and visible light photocatalytic removal of 5-Fluorouracil residuals using environmental NiO/geopolymer nanocomposite: Steric, energetic, and oxidation studies

Synthetic kaolinite-based geopolymer structure was impeded with NiO nanoparticles (NiO/GP) for promising decontamination of 5-Fluorouracil drug residuals (5-Fu) either by adsorption or oxidation. The adsorption of 5-Fu by NiO/GP follows the kinetic assumption of the Pseudo-First order model (R2 > 0.99). The equilibrium behaviors of 5-Fu uptake reactions were illustrated by the classic Langmuir and advanced Monolayer model of one energy site (R2 > 0.99). The steric parameters including both the active sites density (Nm) and 5-Fu saturation capacity (Qsat) increase regularly with the test temperature up to 40 oC (Nm = 323 mg/g and Qsat =329.7 mg/g) reflecting the exothermic properties of the reaction. The number of the captured 5-Fu molecules per site (n > 1) suggested vertical uptake of 1–2 molecules by a multimolecular mechanism. The estimated values of adsorption energy (14.6 −16.55 kJ/mol) and Gaussian energy (1.3–3.18 kJ/mol) reflect the physisorption of 5-Fu by NiO/GP. The energetic parameters of internal energy, free enthalpy, and entropy demonstrate spontaneous, feasible, and endothermic uptake reactions. As photocatalyst, the NiO/GP (0.1 g/L) caused complete oxidation for 5-Fu residuals (50 mg/L) after 20 min while the complete mineralization was achieved after 100 min under a visible light source. Based on the detected intermediate compounds, the 5-Fu oxidation pathway over NiO/GP occurred by hydroxylation and fluorine release processes considering the hydroxyl radicals as the main oxidizing species.

End-to-End Deep Learning Approach for Perfusion Data: A Proof-of-Concept Study to Classify Core Volume in Stroke CT.

(1) Background: CT perfusion (CTP) is used to quantify cerebral hypoperfusion in acute ischemic stroke. Conventional attenuation curve analysis is not standardized and might require input from expert users, hampering clinical application. This study aims to bypass conventional tracer-kinetic analysis with an end-to-end deep learning model to directly categorize patients by stroke core volume from raw, slice-reduced CTP data. (2) Methods: In this retrospective analysis, we included patients with acute ischemic stroke due to proximal occlusion of the anterior circulation who underwent CTP imaging. A novel convolutional neural network was implemented to extract spatial and temporal features from time-resolved imaging data. In a classification task, the network categorized patients into small or large core. In ten-fold cross-validation, the network was repeatedly trained, evaluated, and tested, using the area under the receiver operating characteristic curve (ROC-AUC). A final model was created in an ensemble approach and independently validated on an external dataset. (3) Results: 217 patients were included in the training cohort and 23 patients in the independent test cohort. Median core volume was 32.4 mL and was used as threshold value for the binary classification task. Model performance yielded a mean (SD) ROC-AUC of 0.72 (0.10) for the test folds. External independent validation resulted in an ensembled mean ROC-AUC of 0.61. (4) Conclusions: In this proof-of-concept study, the proposed end-to-end deep learning approach bypasses conventional perfusion analysis and allows to predict dichotomized infarction core volume solely from slice-reduced CTP images without underlying tracer kinetic assumptions. Further studies can easily extend to additional clinically relevant endpoints.

Atypical kinetics of cytochrome P450 enzymes in pharmacology and toxicology.

Atypical kinetics are observed in metabolic reactions catalyzed by cytochrome P450 enzymes (P450). Yet, this phenomenon is regarded as experimental artifacts in some instances despite increasing evidence challenging the assumptions of typical Michaelis-Menten kinetics. As P450 play a major role in the metabolism of a wide range of substrates including drugs and endogenous compounds, it becomes critical to consider the impact of atypical kinetics on the accuracy of estimated kinetic and inhibitory parameters which could affect extrapolation of pharmacological and toxicological implications. The first half of this book chapter will focus on atypical non-Michaelis-Menten kinetics (e.g. substrate inhibition, biphasic and sigmoidal kinetics) as well as proposed underlying mechanisms supported by recent insights in mechanistic enzymology. In particular, substrate inhibition kinetics in P450 as well as concurrent drug inhibition of P450 in the presence of substrate inhibition will be further discussed. Moreover, mounting evidence has revealed that despite the high degree of sequence homology between CYP3A isoforms (i.e. CYP3A4 and CYP3A5), they have the propensities to exhibit vastly different susceptibilities and potencies of mechanism-based inactivation (MBI) with a common drug inhibitor. These experimental observations pertaining to the presence of these atypical isoform- and probe substrate-specific complexities in CYP3A isoforms by several clinically-relevant drugs will therefore be expounded and elaborated upon in the second half of this book chapter.

Insight into the catalytic properties zeolitized kaolinite/diatomite geopolymer as an environmental catalyst for the sustainable conversion of spent cooking oil into biodiesel; optimization and kinetics

Inorganic zeolite/geopolymer composite (Z/GP) was synthesized by controlled zeolitization of synthetic geopolymer from kaolinite and diatomite to be used as a potential catalyst in the transesterification of commercial spent cooking oil (SCO). The Z/GP composite demonstrates promising microstructural properties (106 m2/g surface area and 4.2 nm average pore diameter) and chemical structural enrich in OH and Na+ ions as active basic and catalytic centers. The Z/GP composite as catalyst was applied in the transesterification of SCO according to suggested experiment conditions from statistical design which was built based on the Response Surface Methodology. The measured biodiesel yield from SCO over Z/GP catalyst is 98.1% at experimental conditions of 40 °C as temperature, 90 min as time, 12:1 as methanol/SCO ratio, and 3.25 wt, % as Z/GP loading value. The theoretical optimization function of the statistical design suggested potential enhancement for the performance of the reaction to achieve a yield of 99% by adjusting the values of the studied factors at 54.9 °C, 81.9 min, at 12:1, and 3.48 wt, % for the temperature, time, methanol/SCO ratio, and Z/GP loading. The physical properties of the produced SCO-based biodiesel over Z/GP demonstrate the suitability of the product to be used as biofuels considering the criteria to international standards. The kinetic properties of the transesterification reactions of SCO over Z/GP catalyst follow the Pseudo-First order kinetic assumption and occurred with low activation energy. Finally, the synthetic Z/GP as a solid basic catalyst is of significant reusability and reused five times with remarkable biodiesel yields.

Avoiding pitfalls when modeling removal of per- and polyfluoroalkyl substances by anion exchange.

Per- and polyfluoroalkyl substances (PFAS) are receiving a great deal of attention from regulators, water utilities, and the general public. Anion-exchange resins have shown high capacities for removal of these substances from water, but there is currently a paucity of ion-exchange treatment models available to evaluate performance. In this work, important theoretical and practical considerations are discussed for modeling PFAS removal from drinking water using gel-type, strong-base anion-exchange resin in batch and column processes. Several important limitations found in the literature preclude movement toward model development, including the use of inappropriate isotherms, inappropriate kinetic assumptions, and experimental conditions that are not relevant to drinking water conditions. Theoretical considerations based on ion-exchange fundamentals are presented that will be of assistance to future researchers in developing models, designing batch and column experiments, and interpreting results of batch and column experiments.

Exploring in vitro to in vivo extrapolation for exposure and health impacts of e-cigarette flavor mixtures

In vitro to in vivo extrapolation (IVIVE) leverages in vitro biological activities to predict corresponding in vivo exposures, therefore potentially reducing the need for animal safety testing that are traditionally performed to support the hazard and risk assessment. Interpretation of IVIVE predictions are affected by various factors including the model type, exposure route and kinetic assumptions for the test article, and choice of in vitro assay(s) that are relevant to clinical outcomes. Exposure scenarios are further complicated for mixtures where the in vitro activity may stem from one or more components in the mixture. In this study, we used electronic cigarette (EC) aerosols, a complex mixture, to explore impacts of these factors on the use of IVIVE in hazard identification, using open-source pharmacokinetic models of varying complexity and publicly available data. Results suggest in vitro assay selection has a greater impact on exposure estimates than modeling approaches. Using cytotoxicity assays, high exposure estimates (>1000 EC cartridges (pods) or > 700 mL EC liquid per day) would be needed to obtain the in vivo plasma levels that are corresponding to in vitro assay data, suggesting acute toxicity would be unlikely in typical usage scenarios. When mechanistic (Tox21) assays were used, the exposure estimates were much lower for the low end, but the range of exposure estimate became wider across modeling approaches. These proof-of-concept results highlight challenges and complexities in IVIVE for mixtures.

Prediction of varying microcystins during non-thermal plasma oxidation of harvested microalgal biomass

By capturing intracellular microcystins (MCs) release from microalgal cell destruction and extracellular MCs oxidation, this study suggests a mathematical model explaining the simultaneous removal of microalgae and their toxins (MC-LR, -RR, and -YR) in non-thermal plasma (NTP) application. Although the suggested model was built based on simplified kinetic assumptions, it can reasonably predict the behavior of extracellular MCs in a harvested/concentrated slurry of microalgae taken from a blooming site. After 24 h of NTP treatment, the experimental reduction of extracellular MCs was recorded up to ∼77 %. Regressions based on the experimental data reveal the degradation rate (8.60 d−1) and release rate (0.37 d−1) of MCs, which provides the essential physicochemical information about intracellular MCs release by microalgal cell destruction. Simulation results help to develop safe and useful control over the simultaneous treatment of harvested microalgal biomass and toxins. This study further demonstrates that the suggested model contributes to predicting the variation of MCs in mass management of microalgal biomass for sustainable utilization.