Acid-base Balance Research Articles

Acidic Engineering on Buried Interface toward Efficient Inorganic CsPbI3 Perovskite Light-Emitting Diodes.

Inorganic CsPbI3 perovskite has emerged as a promising emitter for deep-red light-emitting diodes (LEDs) due to its intrinsic thermal stability and suitable bandgap. However, uncontrollable CsPbI3 crystallization induced by an alkaline zinc oxide (ZnO) substrate in bulk film-based LEDs leads to insufficient external quantum efficiencies (EQEs) at high brightness, leaving obstacles in commercialization progress. Herein, we demonstrate an effective acidic engineering strategy with wide applicability to modify the surface property of ZnO and regulate CsPbI3 crystallization. Via systematically selecting 1,4-cyclohexanedicarboxylic acid with a mild acid dissociation constant to functionalize the buried interface, we mitigate the speed of the deprotonation reaction and achieve homogeneous CsPbI3 films with high phase purity and fewer defects. The resulting CsPbI3 perovskite LEDs (PeLEDs) exhibit a record EQE of 19.4% at a high luminance of 3400 cd m-2, representing the state-of-art bulk CsPbI3 PeLEDs. These findings provide valuable insights in the advancement of efficient CsPbI3 PeLEDs.

Effect of isotonic sodium bicarbonate infusion on perioperative acid-base status among patients undergoing emergency laparotomy for perforation peritonitis (ISABEL trial): a randomized controlled trial.

Perioperative metabolic acidosis negatively affects patient outcomes. Perioperative fluid therapy has a clinically significant effect on acid-base balance. This study was conducted to evaluate the effects of isotonic sodium bicarbonate infusion (ISB) versus balanced crystalloid solution (BCS) on perioperative acid-base balance, in terms of postoperative base excess, among patients undergoing emergency laparotomy for perforation peritonitis. This prospective, randomized, single-center, double-blinded study was conducted in a tertiary hospital from October 2021 to November 2022. A total of 90 patients undergoing emergency laparotomy for perforation peritonitis were randomly assigned to receive either isotonic sodium bicarbonate (ISB) or Ringer's Lactate as a balanced crystalloid solution (BCS) for perioperative maintenance fluid therapy. The primary outcome was to compare the base excess (BE) at the end of surgery. The secondary outcomes were to compare the postoperative clinical outcomes, including the requirement of vasopressors, duration of mechanical ventilation, HDU/ICU stay, the incidence of AKI within seven days, the incidence of re-exploration, and in-hospital mortality. Additionally, pH, PaCO2, HCO3, BE, and lactates intraoperatively and up to 24h postoperatively were also compared. The median base excess (BE) values at the end of surgery were significantly better in the ISB group -4.80 [-6.80, -4.10] as compared to the BCS group -7.30 [-8.50, -6.30]. The ISB group had a lower incidence of postoperative AKI (9% ISB versus 24% BCS) and requirement of vasopressors (18% ISB versus 44% BCS). However, there was no major difference between the incidence of re-exploration, length of ICU/HDU stay, and in-hospital mortality. Infusing isotonic sodium bicarbonate (ISB) for intraoperative maintenance fluid therapy in patients undergoing emergency laparotomy for perforation peritonitis significantly improves perioperative acid-base balance with better postoperative clinical outcomes compared to a balanced crystalloid solution (BCS).

Acid-Base Equilibrium of 5,5,6-Trihydroxy-6-Methyldihydropyrimidine-2,4(1H,3H)-Dione in the Gas Phase and in Water.

The first-stage acid-base equilibrium of 5,5,6-trihydroxy-6-methyldihydropyrimidine-2,4(1H,3H)-dione was studied for the first time in aqueous solutions. Its constant (pKa1 = 9.23 ± 0.03) and thermodynamic parameters (ΔG298 = 52 ± 1 kJ·mol-1, ΔH = 83 ± 1 kJ·mol-1, and ΔS298 = 103 ± 4 J·mol-1·K-1) were determined by potentiometric titration. Computational analysis, including molecular dynamics (MD) simulations and quantum chemical calculations, was conducted to evaluate solvation effects and proton dissociation sites. MD simulations identified distinct solvation shells and interactions with water molecules, while quantum chemical calculations highlighted the primary deprotonation site. Fuzzy bond order (FBO) analysis and energy calculations of anionic forms corroborated these findings, demonstrating a strong correlation between the ΔE and FBO values. The research established the dissociation sequence for conformational R- and S-isomers of the title compound and validated the FBO method as an efficient tool for assessing dissociation processes in polybasic acids.

Construction of predictive model for the risk of acute lactic acidosis in patients with ischemic stroke during the ICU stay: A study based on the medical information Mart for intensive care database.

This study aims to identify the factors influencing the risk of lactic acidosis (LA) in patients with ischemic stroke (IS) and to develop a predictive model for assessing the risk of LA in IS patients during their stay in the intensive care unit (ICU). A retrospective cohort design was employed, with data collected from the Medical Information Mart for Intensive Care (MIMIC)-III and MIMIC-IV databases spanning from 2001 to 2019. LA was defined as pH < 7.35 and lactate≥2mmol/L. The total sample was randomly divided into a training set and a testing set at a 7:3 ratio. Predictive variables were selected using bidirectional stepwise regression to build the final model. Model performance was evaluated using receiver operating characteristic (ROC) curves, calibration curves, and decision curves. The study included 531 patients, of whom 50 (13.47%) developed LA. The predictive factors included in the model were hypertension, weight, heart rate, Charlson comorbidity index (CCI), Sequential Organ Failure Assessment (SOFA) score, white blood cell (WBC) count, insulin use, sodium bicarbonate administration, and renal replacement therapy (RRT).. The model demonstrated an area under the ROC curve (AUC) of 0.785 [95% confidence interval (CI): 0.717-0.854] for the training dataset, and 0.721 (95% CI: 0.615-0.826) for the testing dataset. The predictive model developed for assessing the risk of LA in IS patients demonstrates encouraging predictive performance. It can play a crucial role in managing acid-base balance during ICU stays and assist in the prevention and management of LA in these patients.

Stability and Properties of Ultraviolet Filter Avobenzone under Its Diketo/Enol Tautomerization Induced by Molecular Encapsulation with β-Cyclodextrin.

Inclusion complexation of the sunscreen ingredient avobenzone (AVB) with β-cyclodextrin (β-CD) was investigated to improve its aqueous solubility and photostability; another ultraviolet (UV) filter, oxybenzone (OXB), and the phytochemical antioxidant curcumin (CUR) served as a comparison. In this study, the 1-octanol/water partition coefficients, acid dissociation constants, phase-solubility diagrams with β-CD, and ultraviolet-visible (UV-vis) spectral changes induced by UVA1 (365 nm) irradiation were evaluated. β-CD at concentrations 50-100 times that of AVB most effectively protected the photostability of AVB. Additionally, an UVA1-insensitive species with a diketo tautomer, which has an UVC-absorbing band and the potential to cause photodegradation, was stored in the inclusion complex. Acetonitrile-water mixtures at various volume ratios were screened to mimic the internal cavity of β-CD for the AVB tautomeric species using nuclear magnetic resonance (NMR) spectral integrals for the components. The results indicated that β-CD provides a hydrophobic environment similar to that of a 40-50% acetonitrile aqueous solution and enhances the photostability of AVB. However, excess β-CD induced a hyperchromic effect on the diketo tautomer. Aggregation of the AVB/β-CD inclusion complexes at β-CD concentrations of ≥2 mM enhances UVC band absorption. To avoid excess β-CD, a molar ratio of 50-100 of β-CD to AVB is recommended as the optimal composition. This study newly exhibited that the cavity of β-CD mitigates the reactivity of UVA1 toward AVB by inducing the diketo tautomer form of AVB within the cavity.

Multisystem impact of altering acid load of ingested exogenous ketone supplements at rest in young healthy adults

Disruptions to acid-base are observed in extreme environments as well as respiratory and metabolic diseases. Exogenous ketone supplements (EKS) have been proposed to mitigate these processes and provide therapeutic benefits by altering acid-base balance and metabolism, but direct comparisons of various forms of EKS is lacking. Twenty healthy participants (M/F: 10/10; age: 20.62.0 y, height: 1.720.08 m, body mass: 67.910.2 kg) participated in a single-blind, randomized crossover design comparing ingestion of the (R)-3-hydroxybutyl (R)-3-hydroxybutyrate (R-BD R-βHB) ketone monoester (KME), KME+sodium bicarbonate (KME+BIC), an R-βHB ketone salt (KS), and a flavor-matched placebo. Acid-base balance, blood R-βHB, glucose and lactate concentrations, blood gases, respiratory gas exchange, autonomic function, and cognitive performance were assessed at baseline, and various time points for up to 120 min after ingestion. Compared to PLA, blood R-βHB concentration were elevated in each EKS condition (~2 to 4 mM; P&lt;0.01) and blood glucose concentration were lower. Blood pH was lower in KME (-0.07 units), and higher in KS and KME+BIC (+0.05 units), compared to PLA (all P&lt;0.05). Heart rate was elevated, and autonomic function was altered in KME+BIC. There were no differences between conditions for blood gases, respiratory gas exchange, blood pressure or cognitive performance. Exploratory analyses of between-sex differences demonstrated males and females responded similarly across all outcome measures. Altering the acid load of EKS modulated the response of blood R-βHB and glucose concentrations, but had only modest effects on other outcomes measures at rest in young healthy adults, with no differences observed between sexes.

Interpretable Deep-Learning pKa Prediction for Small Molecule Drugs via Atomic Sensitivity Analysis.

Machine learning (ML) models now play a crucial role in predicting properties essential to drug development, such as a drug's logscale acid-dissociation constant (pKa). Despite recent architectural advances, these models often generalize poorly to novel compounds due to a scarcity of ground-truth data. Further, these models lack interpretability. To this end, with deliberate molecular embeddings, atomic-resolution information is accessible in chemical structures by observing the model response to atomic perturbations of an input molecule. Here, we present BCL-XpKa, a deep neural network (DNN)-based multitask classifier for pKa prediction that encodes local atomic environments through Mol2D descriptors. BCL-XpKa outputs a discrete distribution for each molecule, which stores the pKa prediction and the model's uncertainty for that molecule. BCL-XpKa generalizes well to novel small molecules. BCL-XpKa performs competitively with modern ML pKa predictors, outperforms several models in generalization tasks, and accurately models the effects of common molecular modifications on a molecule's ionizability. We then leverage BCL-XpKa's granular descriptor set and distribution-centered output through atomic sensitivity analysis (ASA), which decomposes a molecule's predicted pKa value into its respective atomic contributions without model retraining. ASA reveals that BCL-XpKa has implicitly learned high-resolution information about molecular substructures. We further demonstrate ASA's utility in structure preparation for protein-ligand docking by identifying ionization sites in 93.2% and 87.8% of complex small molecule acids and bases. We then applied ASA with BCL-XpKa to identify and optimize the physicochemical liabilities of a recently published KRAS-degrading PROTAC.

Assessment of the basaltic rocks in Yemen for the basalt fibers production

Representative samples were collected from 22 sites across Yemen. The geochemical analysis found that the SiO2 content ranges from 40.40 to 55.60%, the Al2O3 content ranges from 12.70 to 16.10%, the Fe2O3 content ranges from 8.41 to 15.80%, the CaO content ranges from 3.66 to 11.05%, and the MgO content ranges from 1.30 to 11.40%. TiO2 content ranges from 1.11 to 5.56%, NaO2 content from 1.88 to 4.88%, and K2O content from 0.67 to 3.25%. The calculations of the acidity, viscosity modules and fusibility constant of the investigated rocks showed the suitability of the basaltic rocks locations for the production of basalt fiber, except the Hajda, Mafraq Al Makha, Karish, Wadi Al Jima, and Wadi Qaradh locations, as a result of the high acidity module The results of the geochemical analysis of the studied samples were compared with the geochemical analyses of similar rocks from different countries used in basalt fiber production. The comparison showed significant similarities in the results, indicating that the studied rocks are suitable for basalt fiber production. A petrographically study on basalt rocks after they melted at temperatures ranging between 1190 and 1240 °C, and it was found that they consist mainly of basalt glass. Melting experiments were carried out, which showed that the beginning of the fusion was at a temperature ranging between 1030 and 1150 °C, and the fusion was completed at a temperature ranging between 1200 and 1220 °C, while the temperature at which the crystallization process began was at a temperature ranging between 1190 and 1200 °C. The study concluded that the studied basalt rock sites are suitable for manufacturing basalt fiber.

Effects of Sodium Bicarbonate Ringer’s Solution Combined with Positive End-Expiratory Pressure on the Internal Environment of Patients Undergoing Bariatric Surgery: A Randomized 2 × 2 Factorial Design Pilot

BackgroundTo evaluate the influence of sodium bicarbonate Ringer’s solution (BRS) combined with positive end-expiratory pressure (PEEP) on the internal environment in patients who have undergone laparoscopic bariatric surgery.MethodsA total of 128 patients undergoing laparoscopic bariatric surgery were randomly divided into the control group (group C), the PEEP group (group P), the BRS group (group B), and the BRS combined with the PEEP group (group BP). The results of arterial blood gas analysis, including pH value, base excess (BE), concentrations of electrolyte, and lactate (Lac) were documented before intravenous infusion (T0) and 5 min after the surgery (T1). Additional metrics included tumor necrosis factor-α (TNF-α) and interleukin-6 (IL-6) and were quantified before intravenous infusion and at 30 min post-surgery. The quality of recovery-15 questionnaire (QoR-15) scores were documented preoperatively (D0) and on the first (D1) and third (D3) days, postoperatively.ResultsThere was no significant interaction effect between the two factors of BRS and PEEP (p = 0.659). After the infusion of BRS, the pH level increased significantly at T2 (p < 0.05). Using PEEP during operation can increase PaO2 in patients with obesity (p < 0.05). The level of pH value is increased, and the concentrations of inflammatory factors are reduced due to the combination of BRS and PEEP (p < 0.05). Compared with group C, group BP exhibited an augmentation in QoR-15 (p < 0.05), and the recovery time of group BP was significantly shortened (p < 0.05).ConclusionsBRS combined with PEEP has been demonstrated to improve acid–base balance, reduce the inflammatory response, shorten the recovery time, and substantially enhance the quality of early postoperative recovery.

Evaluation of Solubility and Complexation Ability of Vanillic, Syringic and Gallic Acids Towards Aluminum Cation

Chelation therapy is currently successfully applied to reduce the aluminum burden and its neurodegenerative consequences. In view of a possible application to aluminum chelation therapy, here we have studied the complexation of hydroxybenzoic acids, namely, vanillic, syringic and gallic acids, towards aluminum ion at physiologically relevant conditions as regards temperature (37 °C) and ionic strength (i.e., 0.16 M NaCl). The solubility values and the protonation constants of the hydroxybenzoic acids were primarily assessed to estimate the competition of these acids towards aluminum and H+ ions. Then, potentiometric titrations were carried out, and the speciation analysis indicated a pH-dependent complexation occurring at a 1:1 hydroxybenzoic acid-to-aluminum ratio for vanillic and syringic, and 1:1, 2:1 and 3:1 ligand-to-Al(III) ratios for gallic. Gallic acid forms more stable complexes with Al(III) ion than vanillic and syringic acids and could therefore represent a good candidate for being used as sequestering agents for Al(III) ion.

An inquisitive study on photophysical properties of few modified indole derivatives

Indole is an interesting molecule that exists in nature as a part of several important biomolecules including melatonin — a chemical that maintains the circadian rhythm in human body, serotonin — a chemical carrying messages through nerve cells, and tryptophan — an amino acid. It has a benzene ring fused with a pyrrole ring. Similar molecules containing cycloheptene ring fused with pyrrole — called azulene, cyclohepta[b]pyrrole and dihydrocyclohepta[b]pyrrole — also exist. It would be very interesting to see the effect on different properties of the above-mentioned biomolecules, if indole is replaced by azulene or cyclohepta[b]pyrrole or dihydro-cyclohepta[b]pyrrole. This paper precisely investigates such interesting substitutions. We replaced indole in the three biomolecules by azulene, cyclohepta[b]pyrrole, and dihydrocyclohepta[b]pyrrole and studied the corresponding change in acid-dissociation constant, static polarizabilities, first and second hyperpolarizabilities, absorption spectra, fluorescence, charge-transfer, and nature of the first two singlet, and the first two triplet states, using the state-of-the-art (time-dependent) density functional theory. The results are compared with the values obtained for the indole analogues calculated at the same level of theory.

Uranyl Speciation in Carbonate-Rich Hydrothermal Solutions: A Molecular Dynamics Study.

In this study, we employed classical molecular dynamics (CMD) and first-principles molecular dynamics (FPMD) simulations to investigate the speciation of uranyl in carbonate-rich hydrothermal solutions. The association constants (log10KA) of uranyl carbonate complexes were derived from the potential of mean forces (PMFs) obtained from CMD simulations, and the acid constants (pKas) of uranyl aqua ions were calculated using the FPMD-based vertical energy gap method. The results showed that uranyl ions could form stable mono- and bi-carbonate complexes at elevated temperatures and that uranyl aqua ions strongly hydrolyzed in neutral solutions at temperatures exceeding 473 K. The speciation of uranyl in hydrothermal solutions was constructed based on the calculated thermodynamics data. It was found that uranyl carbonate complexes were predominant in aqueous solutions at temperatures below 373 K, and at higher temperatures, UO2(OH)2/UO2(OH)+ became the predominant species. These findings provide molecular-level insight into the speciation of uranyl in hydrothermal solutions and highlight the role of uranyl hydroxides in the transport and deposition of uranium in hydrothermal processes.

Prematurity and growth retardation: different causes of fetal coagulation disorders

prematurity and fetal growth retardation complicates in general one in five pregnancies. The combination of prematurity with severe growth retardation and hypoxia worsens the prognosis due to increase of periventricular hemorrhage incidence, and later coronary heart disease, hypertension, stroke, miscarriage and fetal growth retardation in own pregnancies in adulthood. The causes of impaired blood coagulation and fibrinolysis in retardated and premature newborns remain poorly understood. The goal of the study - to compare the parameters of blood acid-base and gases balance, coagulation and fibrinolysis in prematurity and growth retardation. Material and methods. Newborns of three clinical groups were examined. 24 full-term newborns with a postnatal diagnosis of I-II growth retardation stage constituted group I. 18 newborns of group II were born prematurely, corresponding to pregnancy term of 28-34 weeks. Control group III consisted of 20 full-term healthy infants. The birth took place without emergency interventions and without perinatal losses. Blood samples of the umbilical cord artery were obtained immediately after it was clamped. The parameters of blood acid-base and gas compositionof mothers and newborns blood and the fetal kinetic characteristics of blood coagulation and fibrinolysis were compared. Results. Newborns of group I had a pH of 7.27±0.012, in group II - 7.33±0.022, in group III - 7.30±0.024, which corresponded to the difference between maternal and fetal values of 0.10; 0.07 and 0.13. The pH difference in growth retarded fetuses is higher than in premature fetuses, closely to that of full-term fetuses, despite the lowest pH. Parameters of pO2 and pCO2 in labor do not have an indicative difference in newborns of all groups. Thromboelastometric parameters of the premature infants blood indicate low density and accelerated clot lysis, but while growth retarded fetuses accelerated formation and incomplete clot lysis. That is because of notable predominance of endothelial origin procoagulant factors in growth retarded fetuses. Indicators of acid-base and gas balance in newborns with growth retardation are shifted towards acidosis, in contrast to anthropometrically similar premature infants, whose indicators are higher than full-term fetuses ones.

Discovery of a Potent Triazole-Based Reversible Targeted Covalent Inhibitor of Cruzipain.

Cruzipain (CZP) is an essential cysteine protease of Trypanosoma cruzi, the etiological agent of Chagas disease, and a promising druggable target. To date, no CZP inhibitors have reached clinical use, with research efforts mostly hampered by insufficient potency, limited target selectivity or lack of bioactivity translation from the isolated enzyme to the parasite in cellular environments. In this study, we report the design of SH-1, a 1,2,3-triazole-based targeted covalent inhibitor with nanomolar potency (IC50 = 28 nM) and null inhibition of human cathepsin L. SH-1 demonstrates bioactivity translation comparable to that of K777 (1-10 μM), a CZP inhibitor previously advanced to clinical trials. Experimental findings indicate that SH-1 forms a reversible covalent bond with Cys25 in CZP, while in silico and structure-activity relationship studies suggest that this interaction is guided by acid-base equilibrium dynamics. The potential of SH-1 for preclinical development is discussed alongside detailed structure-activity relationships for the further optimization of CZP inhibitors.

The impact of charge regulation and ionic intranuclear environment on the nucleosome core particle.

We theoretically investigate how the intranuclear environment influences the charge of a nucleosome core particle (NCP)-the fundamental unit of chromatin consisting of DNA wrapped around a core of histone proteins. The molecular-based theory explicitly considers the size, shape, conformation, charge, and chemical state of all molecular species-thereby linking the structural state with the chemical/charged state of the system. We investigate how variations in monovalent and divalent salt concentrations, as well as pH, affect the charge distribution across different regions of an NCP and quantify the impact of charge regulation. The effective charge of an NCP emerges from a delicate and complex balance involving the chemical dissociation equilibrium of the amino acids and the DNA-phosphates, the electrostatic interaction between them, and the translational entropy of the mobile solution ions, i.e., counter ion release and ion condensation. From our results, we note the significant effect of divalent magnesium ions on the charge and electrostatic energy as well as the counterion cloud that surrounds an NCP. As a function of magnesium concentration, charge neutralization, and even charge inversion is predicted-in line with experimental observation of NCPs. The strong Mg-dependence of the nucleosome charge state arises from ion bridges between two DNA-phosphates and one Mg2+ ion. We demonstrate that to describe and predict the charged state of an NCP properly, it is essential to consider molecular details, such as DNA-phosphate ion condensation and the acid-base equilibrium of the amino acids that comprise the core histone proteins.

Varied Analysis of Acid Dissociation Constants by Cyclic Voltammetry and UV-Visible to Determine the Aqueous Solubility of a New Diisopropylammonium Phenylsulfonate Molecule

Varied Analysis of Acid Dissociation Constants by Cyclic Voltammetry and UV-Visible to Determine the Aqueous Solubility of a New Diisopropylammonium Phenylsulfonate Molecule

Intrinsic Screening Descriptor for Organic Proton Donors to Enable Long Lifespan Aqueous Zinc||Polyaniline Batteries

AbstractThe incorporation of additives into aqueous electrolytes provides substantial opportunities to mitigate dendrite formation and side reactions on zinc anodes. However, there is a lack of an effective guideline for selecting suitable electrolyte additives based on critical performance‐limiting factors. Herein, the use of the acid dissociation constant (pKa) as an intrinsic descriptor for screening suitable organic proton donors is proposed to achieve highly reversible Zn||polyaniline (PANI) batteries. Experimental results and theoretical calculations reveal that L‐malic acid (L‐MA) with a low pKa can supply constant protons to effectively reduce the accumulation of nonconductive alkaline byproducts and address the deprotonation issue of the PANI cathode. Meanwhile, the deprotonated malate anions form bidentate coordination with Zn2+, thereby reconfiguring a water‐deficient solvation structure of hydrated Zn2+ and facilitating the formation of ZnCO3‐rich solid electrolyte interphase. Taking L‐MA as a demonstration, Zn||Zn symmetric cells can stably cycle for over 460 h at a high depth of discharge of 80%. Additionally, the L‐MA additive enables Zn||PANI full cells to retain 89% capacity after 5000 cycles. The screening principle of organic proton‐donors that can simultaneously stabilize Zn anode and cathode of aqueous batteries is highlighted here.

Water Activation: The Effect of an Electric Field on the Properties of a Liquid

The article discusses the process of obtaining activated water based on an electric field. Activated water obtained as a result of electrolysis demonstrates unique physico-chemical properties that differ from ordinary water, which opens up new possibilities for use in various sectors of the national economy. The mechanisms of water activation and their effect on the acid-base balance, as well as the stability of activated properties, have been studied. The experimental part presents data on the dependence of the pH of the water on the activation time and the voltage between the electrodes. The results show that an increase in activation time and voltage leads to significant pH changes near the anode and cathode. The problems related to the instability of activated properties and the influence of the composition of the source water are discussed. The work highlights the need for further research to optimize activated water production technology and develop standards for its application.

Impact of adolescents’ binge drinking on blood chemistry

Adolescent binge drinking is increasingly common. This study investigates the anomalies in glucose, sodium, calcium, potassium, and acid–base homeostasis induced by binge drinking in adolescents. The records of teenagers who sought medical attention for binge drinking (ethanol level ≥ 0.80 g/L) at the Pediatric Emergency Department, Ca’ Granda Ospedale Maggiore Policlinico, Milan (Italy), spanning the years 2013 to 2023 were retrospectively analyzed. For this analysis, cases were selected if documented blood chemistry encompassed sodium, potassium, total calcium, glucose, acid–base balance, and lactic acid (only for those with metabolic acidosis). Included were 173 adolescents (female-to-male ratio 0.94), 13.2 to 18.4, median 16.4 years of age. Hypoglycemia (≤ 3.3 mmol/L; N = 1, 0.6%), hyponatremia (≤ 134 mmol/L; N = 7, 4.0%), hypernatremia (≥ 146 mmol/L; N = 3, 1.7%), hypocalcemia (≤ 2.19 mmol/L; N = 0) hypercalcemia (≥ 2.61 mmol/L; N = 0), and hyperkalemia (≥ 5.1 mmol/L; N = 0) were infrequent. Acute respiratory acidosis (pCO2 ≥ 46 mm Hg; pH < 7.40; N = 101, 58%) was the most common acid–base imbalance, followed by respiratory alkalosis (pCO2 ≤ 34 mm Hg; pH > 7.40; N = 10, 5.6%), and metabolic acidosis (HCO3- ≤ 19 mmol/L, pH < 7.40; N = 9, 5.2%). The lactic acid level was increased (≥ 2.1 mmol/L) in all cases with metabolic acidosis. Metabolic alkalosis (HCO3- ≥ 28 mmol/L, pH > 7.40) never occurred. Hypokalemia (≤ 3.4 mmol/L; N = 56, 32%) was prevalent, particularly in adolescents with normal acid–base equilibrium or metabolic acidosis, rather than respiratory acidosis or alkalosis.Conclusion: Adolescents who engage in binge drinking often experience a disrupted acid–base balance and hypokalemia, while glucose, sodium and calcium levels are rarely affected.What is known?• Binge drinking is becoming increasingly common among adolescents.• Conflicting data regarding the type and prevalence of biochemical disorders induced by binge drinking are available in this age group.What is new?• Acute respiratory acidosis is prevalent in adolescents with binge drinking, whereas respiratory alkalosis, metabolic acidosis, and hypoglycemia are uncommon.• Hypokalemia develops frequently.

PKa prediction in non-aqueous solvents.

Acid dissociation constants ( ) are widely measured and studied, most typically in water. Comparatively few datasets and models for non-aqueous values exist. In this work, we demonstrate how the in one solvent can be accurately determined using reference data in another solvent, corrected by solvation energy calculations from the COSMO-RS method. We benchmark this approach in 10 different solvents, and find that values calculated in six solvents deviate from experimental data on average by less than 1 unit. We observe comparable performance on a more diverse test set including amino acids and drug molecules, with higher error for large molecules. The model performance in four other solvents is worse, with one MAE exceeding 3 units; we discuss how such errors arise due to both model error and inconsistency in obtaining experimental data. Finally, we demonstrate how this technique can be used to estimate the proton transfer energy between different solvents, and use this to report a value of the proton's solvation energy in formamide, a quantity that does not have a consensus value in literature.