Protein turnover models for LC-MS data of heavy water metabolic labeling.

Protein turnover is vital for cellular functioning and is often associated with the pathophysiology of a variety of diseases. Metabolic labeling with heavy water followed by liquid chromatography coupled to mass spectrometry is a powerful tool to study in vivo protein turnover in high throughput and large scale. Heavy water is a cost-effective and easy to use labeling agent. It labels all nonessential amino acids. Due to its toxicity in high concentrations (20% or higher), small enrichments (8% or smaller) of heavy water are used with most organisms. The low concentration results in incomplete labeling of peptides/proteins. Therefore, the data processing is more challenging and requires accurate quantification of labeled and unlabeled forms of a peptide from overlapping mass isotopomer distributions. The work describes the bioinformatics aspects of the analysis of heavy water labeled mass spectral data, available software tools and current challenges and opportunities.

Elucidating Heavy Atom Tunneling Kinetics in the Cope Rearrangement of Semibullvalene.

In this work, we characterize the temperature dependence of kinetic properties in heavy atom tunneling reactions by means of molecular dynamics simulations, including nuclear quantum effects (NQEs) via Path Integral theory. To this end, we consider the prototypical Cope rearrangement of semibullvalene. The reaction was studied in the 25-300K temperature range observing that the inclusion of NQEs modifies the temperature behavior of both free energy barriers and dynamical recrossing factors with respect to classical dynamics. Notably, while in classical simulations the activation free energy shows a very weak temperature dependence, it becomes strongly dependent on temperature when NQEs are included. This temperature behavior shows a transition from a regime where the quantum effects are limited and can mainly be traced back to zero point energy, to a low temperature regime where tunneling plays a dominant role. In this regime, the free energy curve tunnels below the potential energy barrier along the reaction coordinate,  allowing much faster reaction rates. Finally, the temperature dependence of the rate constants obtained from molecular dynamics simulations was compared with available experimental data and with semi-classical transition state theory calculations, showing comparable behaviors and similar transition temperatures from  thermal to (deep) tunneling regime.

Synergistic reduction of nitrophenols by Au-CDs nanoconjugates with NaBH4.

Developing sustainable and innovative approaches for the efficient reduction of nitrophenols is crucial for environmental remediation, for managing health concerns posed by their widespread presence as hazardous pollutants in industrial effluents and contaminated water. We report the use of 12.9 ± 1 nm (TEM data) sized gold carbon dot nanoconjugates (Au@CDs) for catalytic conversion of o, m, p-nitrophenols to aminophenols by sodium borohydride. A simple approach was followed to synthesize ultra-small and highly stable Au@CDs, using citric acid and PEG as reducing and stabilizing agents. X-ray diffraction analysis verified the formation of nano-crystalline nanoconjugates. These nanoconjugates showed a remarkable catalytic activity in the range of 0.22-0.33 s-1(varying with nanoconjugate concentration) which was much higher compared to conventional chemical methods of reduction. All the catalytic reaction experiments were performed at room temperature (27 ± 2 °C). Furthermore, an increase in rate constant was observed with increasing concentration of nanoconjugates. The catalytic activity of Au@CDs nanoconjugates was observed to be in order of m-nitrophenol > o-nitrophenol > p-nitrophenol with apparent rate constant (kaap) values of 0.068, 0.043 and 0.031, respectively. Comparative analysis with GNPs, CDs and Au@CDs nanoconjugates stated that the nanoconjugates had superior catalytic activity. The research can have significant implications in the development of new strategies for environmental remediation and biomedical applications.

pH-Dependent Aqueous-Phase Brown Carbon Formation: Rate Constants and Implications for Solar Absorption and Atmospheric Photochemistry.

Aqueous-phase reactions of α-dicarbonyls with amines or ammonium have been identified as important sources of secondary brown carbon (BrC). However, the kinetics of BrC formation and the effects of pH are still not very clear. In this study, the kinetics of BrC formation by aqueous reactions of α-dicarbonyls (glyoxal and methylglyoxal) with ammonium, amino acids, or alkylamines in bulk solution at different pH values are investigated. Our results reveal pH-parameterized BrC production rate constants, kBrCII (m-1 [M]-2 s-1), based on the light absorption between 300 and 500 nm: log10(kBrCII) = (1.0 ± 0.1) × pH - (7.4 ± 1.0) for reactions with glyoxal and log10(kBrCII) = (1.0 ± 0.1) × pH - (6.3 ± 0.9) for reactions with methylglyoxal. The linear slopes closing to 1.0 indicate that BrC formation is governed by the nitrogen nucleophilic addition pathway. Consequently, the absorptivities of the produced BrC increase exponentially with the increase of pH. BrC from reactions with methylglyoxal at higher pH (≥6.5) exhibits optical properties comparable to BrC from biomass burning or coal combustion, categorized as the "weakly" absorbing BrC, while BrC from reactions with methylglyoxal at lower pH (<6.0) or reactions with glyoxal (pH 5.0-7.0) falls into the "very weakly" absorbing BrC. The pH-dependent BrC feature significantly affects the solar absorption ability of the produced BrC and thus the atmospheric photochemical processes, e.g., BrC produced at pH 7.0 absorbs 14-16 times more solar power compared to that at pH 5.0, which in turn could lead to a decrease of 1 order of magnitude in the photolysis rate constants of O3 and NO2.

Clinical Analysis and in Vitro Correlation of BCRP-Mediated Drug-Drug Interaction in the Gastrointestinal Tract.

Breast cancer resistance protein (BCRP) is a drug efflux transporter expressed on the epithelial cells of the small intestine and on the lateral membrane of the bile duct in the liver; and is involved in the efflux of substrate drugs into the gastrointestinal lumen and secretion into bile. Recently, the area under the plasma concentration-time curve (AUC) of rosuvastatin (ROS), a BCRP substrate drug, has been reported to be increased by BCRP inhibitors, and BCRP-mediated drug-drug interaction (DDI) has attracted attention. In this study, we performed a ROS uptake study using human colon cancer-derived Caco-2 cells and confirmed that BCRP inhibitors significantly increased the intracellular accumulation of ROS. The correlation between the cell to medium (C/M) ratio of ROS obtained by the in vitro study and the absorption rate constant (ka) ratio obtained by clinical analysis was examined, and a significant positive correlation was observed. Therefore, it is suggested that the in vitro study using Caco-2 cells could be used to quantitatively estimate BCRP-mediated DDI with ROS in the gastrointestinal tract.

Schiff Bases Derived from Pyridoxal 5'-Phosphate and 2-X-Phenylamine (X = H, OH, SH): Substituent Effects on UV-Vis Spectra and Hydrolysis Kinetics.

Schiff bases are compounds that are widely distributed in nature and have practical value for industry and biomedicine. Another important use of Schiff bases is identifying metal ions and different molecules, including proteins. Their proneness to hydrolysis limits the utilization of Schiff bases to mainly non-aqueous solutions. However, by introducing -OH and -SH substituents to aromatic amine-bearing rings, it is possible to increase the resilience of the Schiff base to destruction in water. The present paper discusses how the hydroxyl or thiol group influences the spectral properties and kinetics of the hydrolysis and formation of Schiff bases derived from pyridoxal 5'-phosphate and aniline, 2-hydroxyaniline, and 2-mercaptoaniline using quantum chemical data. The spectral variation between different imines can be explained by taking into account the geometry and frontier molecular orbital alteration induced by the substituents. The changes in the hydrolysis rate are analyzed using the computed values of local reactivity indices.

Experimental and Theoretical Study of the Reaction of F2 with Thiirane.

The kinetics of the F2 reaction with thiirane (C2H4S) was studied for the first time in a flow reactor combined with mass spectrometry at a total helium pressure of 2 Torr and in the temperature range of 220 to 800 K. The rate constant of the title reaction was determined under pseudo-first-order conditions, either monitoring the kinetics of F2 or C2H4S consumption in excess of thiirane or of F2, respectively: k1 = (5.79 ± 0.17) × 10-12 exp(-(16 ± 10)/T) cm3 molecule-1 s-1 (the uncertainties represent precision of the fit at the 2σ level, with the total 2σ relative uncertainty, including statistical and systematic errors on the rate constant being 15% at all temperatures). HF and CH2CHSF were identified as primary products of the title reaction. The yield of HF was measured to be 100% (with an accuracy of 10%) across the entire temperature range of the study. Quantum computations revealed reaction enthalpies ranging from -409.9 to -509.1 kJ mol-1 for all the isomers/conformers of the products, indicating a strong exothermicity. Boltzmann relative populations were then established for different temperatures.

High Reactivity of Dimethyl Ether Activated by Zeolite Ferrierite within a Fer Cage: A Prediction Study.

The zeolite-catalyzed conversion of DME into chemicals is considered environmentally friendly in industry. The periodic density functional theory, statistical thermodynamics, and the transition state theory are used to study some possible parallel reactions about the hydrogen-bonded DME over zeolite ferrierite. The following are the key findings: (1) the charge separation probably leads to the conversion of a hydrogen-bonded DME into a dimethyl oxonium ion (i.e., DMO+ or (CH3)2OH+) with a positive charge of about 0.804 e; (2) the methylation of DME, CH3OH, H2O, and CO by DMO+ at the T2O6 site of zeolite ferrierite shows the different activated internal energy (∆E≠) ranging from 18.47 to 30.06 kcal/mol, implying the strong methylation ability of DMO+; (3) H-abstraction by DMO+ is about 3.94-15.53 or 6.57-18.16 kcal/mol higher than DMO+ methylation in the activation internal energy; (4) six DMO+-mediated reactions are more likely to occur due to the lower barriers, compared to the experimental barrier (i.e., 39.87 kcal/mol) for methyl acetate synthesis; (5) active intermediates, such as (CH3)3O+, (CH3)2OH+, CH3CO+, CH3OH2+, and CH2=OH+, are expected to appear; (6) DMO+ is slightly weaker than the well-known surface methoxy species (ZO-CH3) in methylation; and (7) the methylated activity declines in the order of DME, CH3OH, H2O, and CO, with corresponding rate constants at 463.15 K of about 3.4 × 104, 1.1 × 102, 0.18, and 8.2 × 10-2 s-1, respectively.

Drug-Target Association Kinetics in Drug Discovery.

The important role of ligand-receptor binding kinetics in drug design and discovery is increasingly recognized by the drug research community. Over the past decade, accumulating evidence has shown that optimizing the ligand's dissociation rate constant can lead to desirable duration of in vivo target occupancy and, hence, improved pharmacodynamic properties. However, the association rate constant as a pharmacological principle remains less investigated, whereas it can play an equally important role in the selection of drug candidates. This review provides a compilation and discussion of otherwise scarce and dispersed information on this topic, bringing to light the importance of drug-target association in kinetics-directed drug design and discovery.

Kinetic Analysis of the Photochemical Paths in Asymmetric Diarylethene Dimer.

An asymmetric diarylethene dimer composed of 2- and 3-thienylethene units linked by m-phenylene developed various colors upon UV irradiation via an independent photochromic reaction on each unit. The change in contents and the other photoresponses of the photogenerated four isomers were analyzed using quantum yield for all the possible photochemical paths, i. e., photoisomerization, fluorescence, energy transfer, and the other non-radiative paths. Almost all the rate constants of photochemical paths were calculated using measurable quantum yields and lifetimes. It was found that a significant contribution on photoresponse was the competition between photoisomerization and intramolecular energy transfer. The clear difference was observed in the photoresponses of the dimer and the 1 : 1 mixture solution of the model compounds. The m-phenylene spacer appropriately regulated the rate of energy transfer in the asymmetric dimer, and the spacer enabled isolation of the excited state of the dimer, making the above quantitative analysis possible.

Computational Studies on the Reactivity of Polycyclic Aromatic Hydrocarbons.

Polycyclic aromatic hydrocarbons (PAHs) are widely present in the environment as toxic pollutants. In this study, quantum chemistry methods are used to study reactions of PAHs in both particle and gas phases. Seven theoretical methods are exploited to predict the reactive sites of 15 PAHs in the particle phase. Among these methods, the performance of the condensed Fukui function (CFF) is optimum. The gas-phase reactions of eight PAHs are also investigated. Except for fluorene, CFF predicts correctly the gas-phase mono-nitro products for seven systems. The products of fluorene predicted by CFF are 1-nitrofluorene and 3-nitrofluorene, which is however inconsistent with the experimental results. Transition state theory is then used to investigate the reaction mechanism of fluorene. Calculated rate constants for 3-nitrofluorene and 2-nitrofluorene formation are much bigger than that for 1-nitrofluorene formation, which is in agreement with the experimental results.

On the possibility of the existence of orienting hydrodynamic steering effects in the kinetics of receptor-ligand association.

In the vast majority of biologically relevant cases of receptor-ligand complex formation, the binding site of the receptor is a small part of its surface, and moreover, formation of a biologically active complex often requires a specific orientation of the ligand relative to the binding site. Before the formation of the initial form of the complex, only long-range, electrostatic and hydrodynamic interactions can act between the ligand approaching the binding site and the receptor. In this context, the question arises whether as a result of these interactions, there is a pre-orientation of the ligand towards the binding site, which to some extent would accelerate the formation of the complex. The role of electrostatic interactions in the orientation of the ligand relative to the binding site of the receptor is well documented. The analogous role of hydrodynamic interactions, although assessed as very significant by Brune and Kim (PNAS 91, 2930-2934, (1994)), is still debatable. In this article, I present the current state of knowledge on this subject and consider the possibilities of demonstrating the orienting effect of hydrodynamic interactions in the processes of receptor-ligand association, in an experimental way supported by computer simulations.

Critical Role of Semiquinones in Reductive Dehalogenation.

Quinones and products of their redox reactions (hydroquinones and semiquinones) have been suggested as important players in the reductive dehalogenation of organohalogens mediated by natural and pyrogenic organic matter, although based on limited direct evidence. This study focused on the reductive dehalogenation of a model organohalogen (triclosan) by 1,4-benzohydroquinone (H2Q). In the presence of H2Q only, degradation of triclosan does not occur within the experimental period (up to 288 h); however, it takes place in the presence of H2Q and FeCl3 under anoxic conditions at pH 5 and 7 (above the pKa of SQ = 4.1) only to be halted in the presence of dissolved oxygen. Kinetic simulation and thermodynamic calculations indicated that benzosemiquinone (SQ-) is responsible for the reductive degradation of triclosan, with the fitted rate constant for the reaction between SQ- and triclosan being 317 M-2 h-1. The critical role of semiquinones in reductive dehalogenation can be relevant to a wide range of quinones in natural and engineering systems based on the reported oxidation-reduction potentials of quinones/semiquinones and semiquinones/hydroquinones and supported by experiments with additional model hydroquinones.

The Ozonolysis of Methylated Selenide Compounds in the Atmosphere: Isotopes, Kinetics, Products, and Mechanisms.

Selenium (Se) is an essential micronutrient with an important atmospheric component in its biogeochemical cycle. In this cycle, phytoplankton form volatile organic Se species, such as dimethyl selenide (CH3SeCH3) and dimethyl diselenide (CH3SeSeCH3), which are emitted into the atmosphere. To predict the atmospheric fate of these methylated Se compounds, we investigated their ozonolysis reaction. We used proton-transfer-reaction time-of-flight mass spectrometry to quantify atmospheric Se and its isotopes, and used this method in kinetic and product studies. The ozonolysis of CH3SeCH3 proceeded with a rate constant of (7.4 ± 2.2) × 10-17 cm3 molec-1 s-1 at 26 ± 1 °C with an activation energy of 50 ± 14 kJ mol-1 forming dimethyl selenoxide (CH3Se(O)CH3). Comparatively, CH3SeSeCH3 reacted with O3 at (2.6 ± 0.9) × 10-17 cm3 molec-1 s-1 at 27 ± 1 °C with an activation energy of 56 ± 5 kJ mol-1 forming methylselinic acid (CH3Se(O)OH). At 20 ppbv of O3, the atmospheric lifetimes of CH3SeCH3 and CH3SeSeCH3 are 7.6 and 22 h, respectively. The Se oxidation products were confirmed by synthesis and can serve as new atmospheric tracers of methylated Se compounds. Overall, we measured Se isotopes in real time and determined the rate constants, activation energies, and oxidation products. These mechanisms can now be used to determine the quantitative atmospheric fate of Se toward O3, and thus its distribution within a changing climate.

Back Accumulation of Diffusive Gradients in Thin-Films Devices with a Stack of Resin Discs To Assess Availability of Metal Cations to Biota in Natural Waters.

Determining species, concentrations, and physicochemical parameters in natural waters is key to improve our understanding of the functioning of these ecosystems. Diffusive Gradients in Thin-films (DGT) devices with different thicknesses of the resin or of the diffusive disc can be used to collect independent information on relevant parameters. In particular, DGT devices with a stack of two resin discs offer a simple way to determine dissociation rate constants of metal complexes from the accumulation of the target metal in the back resin disc. In this work, simple approximate expressions for the determination of the dissociation rate constant are reported and applied to a model Ni nitrilotriacetic complex as well as to Zn complexes in the Mediterranean Osor stream. Once the physicochemical parameters are known, one can plot the labile fraction of the metal complexes in terms of the thickness of the diffusion domain. These plots reveal a strong dependence on the nature of complexes as well as on the characteristics of the diffusion domain, and they are of high interest as predictors of availability to biota whose uptake is limited by diffusion.

Reinvestigation on the Mechanism for Algae Inactivation by the Ultraviolet/Peracetic Acid Process: Role of Reactive Species and Performance in Natural Water.

This study provided an in-depth understanding of enhanced algae inactivation by combining ultraviolet and peracetic acid (UV/PAA) and selecting Microcystis aeruginosa as the target algae species. The electron paramagnetic resonance (EPR) tests and scavenging experiments provided direct evidence on the formed reactive species (RSs) and indicated the dominant role of RSs including singlet oxygen (1O2) and hydroxyl (HO•) and organic (RO•) radicals in algae inactivation. Based on the algae inactivation kinetic model and the determined steady-state concentration of RSs, the contribution of RSs was quantitatively assessed with the second-order rate constants for the inactivation of algae by HO•, RO•, and 1O2 of 2.67 × 109, 3.44 × 1010, and 1.72 × 109 M-1 s-1, respectively. Afterward, the coexisting bi/carbonate, acting as a shuttle, that promotes the transformation from HO• to RO• was evidenced to account for the better performance of the UV/PAA system in algae inactivation under the natural water background. Subsequently, along with the evaluation of the UV/PAA preoxidation to modify coagulation-sedimentation, the possible application of the UV/PAA process for algae removal was advanced.

Electrical Energy Consumption of Multiscale UV-AOP Reactors for Micropollutant Removal in Drinking Water: Facilitated Prediction by Reaction Rate Constants Measured on a Mini-Fluidic Photoreaction System.

Electrical energy consumption per order (EEO) is an important figure-of-merit for the selection and optimization of ultraviolet (UV)-based advanced oxidation processes (UV-AOPs). However, EEO applications are limited by the lack of an accurate and facilitative evaluation method because EEO presents reactor property dependence. In this study, we developed an EEO prediction method for multiscale UV-AOP reactors for micropollutant removal in water. The method utilized the reaction rate constants determined in a reference reactor (e.g., mini-fluidic photoreaction system), complemented by a scale-up method that clarified the dependence of EEO on reactor properties. The predicted results of various UV-AOPs were verified experimentally in four bench/pilot-scale reactors in laboratory and a full-scale flow-through reactor (FFR) in field using sulfamethazine as a model micropollutant. For example, EEO values of 0.105 and 0.058 kWh m-3 order-1 were predicted in the FFR at H2O2 doses of 5 and 10 mg L-1, respectively, which generally agreed with verification results. Additionally, the developed method could assist the identification of appropriate reactors in the laboratory for EEO measurements, providing a valuable supplement for the EEO prediction in practice. The developed method presents acceptable accuracy, convenience, and low cost, which would significantly facilitate EEO evaluations for practical UV-AOP applications.

Electron Transfer Energy and Hydrogen Atom Transfer Energy-Based Linear Free Energy Relationships for Predicting the Rate Constants of Munition Constituent Reduction by Hydroquinones.

No single linear free energy relationship (LFER) exists that can predict reduction rate constants of all munition constituents (MCs). To address this knowledge gap, we measured the reduction rates of MCs and their surrogates including nitroaromatics [NACs; 2,4,6-trinitrotoluene (TNT), 2,4-dinitroanisole (DNAN), 2-amino-4,6-dinitrotoluene (2-A-DNT), 4-amino-2,6-dinitrotoluene (4-A-DNT), and 2,4-dinitrotoluene (DNT)], nitramines [hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and nitroguanidine (NQ)], and azoles [3-nitro-1,2,4-triazol-5-one (NTO) and 3,4-dinitropyrazole (DNP)] by three dithionite-reduced quinones (lawsone, AQDS, and AQS). All MCs/NACs were reduced by the hydroquinones except NQ. Hydroquinone and MC speciations were varied by controlling pH, permitting the application of a speciation model to determine second-order rate constants (k) from observed pseudo-first-order rate constants. The intrinsic reactivity of MCs (oxidants) decreased upon deprotonation, while the opposite was true for hydroquinones (reductants). The rate constants spanned ∼6 orders of magnitude in the order NTO ≈ TNT > DNP > DNT ≈ DNAN ≈ 2-A-DNT > DNP- > 4-A-DNT > NTO- > RDX. LFERs developed using density functional theory-calculated electron transfer and hydrogen atom transfer energies and reported one-electron reduction potentials successfully predicted k, suggesting that these structurally diverse MCs/NACs are all reduced by hydroquinones through the same mechanism and rate-limiting step. These results increase the applicability of LFER models for predicting the fate and half-lives of MCs and related nitro compounds in reducing environments.

The collaborative monitored natural attenuation (CMNA) of soil and groundwater pollution in large petrochemical enterprises: A case study.

A large in-service petrochemical enterprises in Northeast China was taken as the research object, and the Collaborative Monitored Natural Attenuation (CMNA) for soil and groundwater pollution was carried out to remedy combined pollution and reduce environmental risks. The pollutants distributions were obtained based on detailed regional investigation (Mar. 2019), and feature pollutants in soil and groundwater were then screened. The spatiotemporal variations of feature pollutants and relative microbial responses were explored during the CMNA process. Furthermore, the CMNA efficiency of the contaminated site at initial stage was evaluated by calculation of natural attenuation rate constant. The results showed that the feature pollutants in soil were 2,2',5,5'-tetrachlorobiphenyl (2,2',5,5'-TCB) and petroleum hydrocarbons (C10∼C40), and the feature pollutant in groundwater was 1,2-dichloroethane (1,2-DCA). The concentrations of all feature pollutants decreased continuously during four years of monitoring. Feature pollutants played a dominant role in the variability of microbial species both in soil and groundwater, increasing the relative abundance of petroleum tolerant/biodegradation bacteria, such as Actinobacteria, Proteobacteria and Acidobacteriota. The average natural attenuation rate constant of 2,2',5,5'-TCB and C10∼C40 in soil was 0.0012 d-1 and 0.0010 d-1, respectively, meeting the screening value after four years' attenuation. The average natural attenuation rate constant of 1,2-DCA was 0.0004 d-1, which need strengthening measures to improve the attenuation efficiency.

Application of machine learning and deep learning methods for hydrated electron rate constant prediction.

Accurately determining the second-order rate constant with eaq- (keaq-) for organic compounds (OCs) is crucial in the eaq- induced advanced reduction processes (ARPs). In this study, we collected 867 keaq- values at different pHs from peer-reviewed publications and applied machine learning (ML) algorithm-XGBoost and deep learning (DL) algorithm-convolutional neural network (CNN) to predict keaq-. Our results demonstrated that the CNN model with transfer learning and data augmentation (CNN-TL&DA) greatly improved the prediction results and overcame over-fitting. Furthermore, we compared the ML/DL modeling methods and found that the CNN-TL&DA, which combined molecular images (MI), achieved the best overall performance (R2test = 0.896, RMSEtest = 0.362, MAEtest = 0.261) when compared to the XGBoost algorithm combined with Mordred descriptors (MD) (0.692, RMSEtest = 0.622, MAEtest = 0.399) and Morgan fingerprint (MF) (R2test = 0.512, RMSEtest = 0.783, MAEtest = 0.520). Moreover, the interpretation of the MD-XGBoost and MF-XGBoost models using the SHAP method revealed the significance of MDs (e.g., molecular size, branching, electron distribution, polarizability, and bond types), MFs (e.g, aromatic carbon, carbonyl oxygen, nitrogen, and halogen) and environmental conditions (e.g., pH) that effectively influence the keaq- prediction. The interpretation of the 2D molecular image-CNN (MI-CNN) models using the Grad-CAM method showed that they correctly identified key functional groups such as -CN, -NO2, and -X functional groups that can increase the keaq- values. Additionally, almost all electron-withdrawing groups and a small part of electron-donating groups for the MI-CNN model can be highlighted for estimating keaq-. Overall, our results suggest that the CNN approach has smaller errors when compared to ML algorithms, making it a promising candidate for predicting other rate constants.