New Method of NPOH Equation-Based to Estimate the Physicochemical Properties of Noncyclic Alkanes
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PROVIDER: S-EPMC9948200 | biostudies-literature | 2023 Feb
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Project description:Changes in various physicochemical properties (P(n)) of aliphatic amines (including primary, secondary, and tertiary amines) can be roughly divided into nonlinear (P(n)) and linear (PLC(n)) changes. In our previous paper, nonlinear and linear change properties of noncyclic alkanes all were correlated with four parameters, n, SCNE, ΔAOEI, and ΔAIMPI, indicating number of carbon atoms, sum of carbon number effects, average odd-even index difference, and average inner molecular polarizability index difference, respectively. To date, there has been no general equation to express changes in the properties of substituted alkanes. This work, based on the molecular structure characteristics of aliphatic amine molecules, proposes a general equation to express nonlinear changes in their physicochemical properties, named as the "NPAA equation" (eq 12), ln(P(n)) = a + b(n) + c(SCNE) + d(ΔAOEI) + e(PEI) + f(APEI) + g(GN), and proposes a general equation to express linear changes in the physicochemical properties of them, named as the "LPAA equation" (eq 13), PLC(n) = a + b(n) + c(SCNE) + d(ΔAOEI) + e(PEI) + f(APEI) + g(GN). In NPAA and LPAA equations, a, b, c, d, e, f, and g are coefficients, and PEI, APEI, and GN represent the polarizability effect index, average polarizability effect index, and N atomic influence factor, respectively. The results show that nonlinear and linear change properties of aliphatic amines all can be correlated with six parameters, n, SCNE, ΔAOEI, PEI, APEI, and GN. NPAA and LPAA equations have the advantages of uniform expression, high estimation accuracy, and usage of fewer parameters. Further, by employing the above six parameters, a quantitative correlation equation can be established between any two properties of aliphatic amines. Using the obtained equations as model equations, the property data of aliphatic amines were predicted, involving 107 normal boiling points, 10 refractive indexes, 11 liquid densities, 54 critical temperatures, 54 critical pressures, 62 liquid thermal conductivities, 59 surface tensions, 56 heat capacities, 55 critical volumes, 54 gas enthalpies of formation, and 57 gas Gibbs energies of formation, a total of 579 values, which have not been experimentally determined yet. This work not only provides a simple and convenient method for estimating or predicting the properties of aliphatic amines but can also provide new perspectives for quantitative structure-property relationships of substituted alkanes.
| S-EPMC10753552 | biostudies-literature
Project description:BackgroundMeasurement of muscle mass is important in the diagnosis of sarcopenia. Current measurement equipment are neither cost-effective nor standardized and cannot be used in a variety of medical settings. Some simple measurement tools have been proposed that are subjective and unvalidated. We aimed to develop and validate a new estimation equation in a more objective and standardized way, based on current proven variables that accurately reflect muscle mass.MethodsCross-sectional analysis with The National Health and Nutrition Examination Survey database for equation development and validation. Overall, 9875 participants were included for development (6913 participants) and validation (2962 participants), for whom the database included demographic data, physical measurements, and main biochemical indicators. Appendicular skeletal muscle mass (ASM) was estimated by dual-energy x-ray absorptiometry (DXA) and low muscle mass was defined by reference to five international diagnostic criteria. Linear regression was used to estimate the logarithm of the actual ASM from demographic data, physical measurements, and biochemical indicators.ResultsThis study of 9875 participants comprised 4492 females (49.0%), with a weighted mean (SE) age of 41.83 (0.36) years and range of 12 to 85 years. The estimated ASM equations performed well in the validation data set. The variability in estimated ASM was low compared with the actual ASM (R2 : Equation 1 = 0.91, Equation 4 = 0.89), with low bias (median difference: Equation 1 = -0.64, Equation 4 = 0.07; root mean square error: Equation 1 = 1.70 [1.69-1.70], Equation 4 = 1.85 [1.84-1.86]), high precision (interquartile range of the differences: Equation 1 = 1.87, Equation 4 = 2.17), and high efficacy in diagnosing low muscle mass (area under the curve: Equation 1 = 0.91 to 0.95, Equation 4 = 0.90 to 0.94).ConclusionsThe estimated ASM equations are accurate and simple and can be routinely applied clinically to estimate ASM and thus assess sarcopenia.
| S-EPMC10401528 | biostudies-literature
Project description:BackgroundEquations to estimate glomerular filtration rate (GFR) are routinely used to assess kidney function. Current equations have limited precision and systematically underestimate measured GFR at higher values.ObjectiveTo develop a new estimating equation for GFR: the Chronic Kidney Disease Epidemiology Collaboration (CKD-EPI) equation.DesignCross-sectional analysis with separate pooled data sets for equation development and validation and a representative sample of the U.S. population for prevalence estimates.SettingResearch studies and clinical populations ("studies") with measured GFR and NHANES (National Health and Nutrition Examination Survey), 1999 to 2006.Participants8254 participants in 10 studies (equation development data set) and 3896 participants in 16 studies (validation data set). Prevalence estimates were based on 16,032 participants in NHANES.MeasurementsGFR, measured as the clearance of exogenous filtration markers (iothalamate in the development data set; iothalamate and other markers in the validation data set), and linear regression to estimate the logarithm of measured GFR from standardized creatinine levels, sex, race, and age.ResultsIn the validation data set, the CKD-EPI equation performed better than the Modification of Diet in Renal Disease Study equation, especially at higher GFR (P < 0.001 for all subsequent comparisons), with less bias (median difference between measured and estimated GFR, 2.5 vs. 5.5 mL/min per 1.73 m(2)), improved precision (interquartile range [IQR] of the differences, 16.6 vs. 18.3 mL/min per 1.73 m(2)), and greater accuracy (percentage of estimated GFR within 30% of measured GFR, 84.1% vs. 80.6%). In NHANES, the median estimated GFR was 94.5 mL/min per 1.73 m(2) (IQR, 79.7 to 108.1) vs. 85.0 (IQR, 72.9 to 98.5) mL/min per 1.73 m(2), and the prevalence of chronic kidney disease was 11.5% (95% CI, 10.6% to 12.4%) versus 13.1% (CI, 12.1% to 14.0%).LimitationThe sample contained a limited number of elderly people and racial and ethnic minorities with measured GFR.ConclusionThe CKD-EPI creatinine equation is more accurate than the Modification of Diet in Renal Disease Study equation and could replace it for routine clinical use.Primary funding sourceNational Institute of Diabetes and Digestive and Kidney Diseases.
| S-EPMC2763564 | biostudies-literature
Project description:Changes in various physicochemical properties (P(n)) of organic compounds with
| S-EPMC9352247 | biostudies-literature
Project description:The improvement of the antioxidant and antimicrobial activities of chitosan (CS) films can be realized by incorporating transition metal complexes as active components. In this context, bioactive films were prepared by embedding a newly synthesized acylpyrazolonate Zn(II) complex, [Zn(QPhtBu)2(MeOH)2], into the eco-friendly biopolymer CS matrix. Homogeneous, amorphous, flexible, and transparent CS@Znn films were obtained through the solvent casting method in dilute acidic solution, using different weight ratios of the Zn(II) complex to CS and characterized by powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), Fourier transform infrared (FT-IR), Raman, and scanning electron microscopy (SEM) techniques. The X-ray single-crystal analysis of [Zn(QPhtBu)2(MeOH)2] and the evaluation of its intermolecular interactions with a protonated glucosamine fragment through hydrogen bond propensity (HBP) calculations are reported. The effects of the different contents of the [Zn(QPhtBu)2(MeOH)2] complex on the CS biological proprieties have been evaluated, proving that the new CS@Znn films show an improved antioxidant activity, tested according to the DPPH method, with respect to pure CS, related to the concentration of the incorporated Zn(II) complex. Finally, the CS@Znn films were tried out as antimicrobial agents, showing an increase in antimicrobial activity against Gram-positive bacteria (Staphylococcus aureus) with respect to pure CS, when detected by the agar disk-diffusion method.
| S-EPMC9194505 | biostudies-literature
Project description:Lysozyme is a type of enzymatic protein found in a wide range of organisms. Among the many applications of lysozyme, the antibacterial activity features caused by the hydrolysis of 1-4 glycosidic bonds between N-acetylmuramic acid and N-acetylglucosamine of gram-positive bacteria are beneficial in the food industry, medicine, trade, and pharmacology. Studies have indicated that specific modifications of lysozyme cause oligomerization of the enzyme, and the resulting dimer, which also undergoes changes in physicochemical properties, shows greater total antibacterial activity. Among these modifications, thermo-chemical methods are one of the most important groups. In this study, the microwave method of the enzyme heating with the associated process of enzyme oxidation was used as a novel thermo-chemical method to induce lysozyme oligomerization. The research shows that using this new method can produce enzymatic preparations composed of approximately 58.9% oligomers, including 33.5% dimer and 25.4% trimer under a hydrogen peroxide concentration of 4% and pH of 8. The maximum percentage of lysozyme dimer of 39.4% was obtained at pH 6.0 with the addition of 2% oxidant. In addition, as a result of the modification process, the hydrolytic activity and surface hydrophobicity of the enzyme were changed.
| S-EPMC6394989 | biostudies-literature
Project description:The in vitro transfection activity of a novel series of N,N'-diacyl-1,2-diaminopropyl-3-carbamoyl-(aminoethane) derivatives was evaluated against a mouse melanoma cell line at different +/- charge ratios, in the presence and absence of helper lipids. Only the unsaturated derivative N,N'-dioleoyl-1,2-diaminopropyl-3-carbamoyl-(aminoethane), (1,2lmp[5]) mediated significant increase in the reporter gene level which was significantly boosted in the presence of DOPE peaking at +/- charge ratio of 2. The electrostatic interactions between the cationic liposomes and plasmid DNA were investigated by gel electrophoresis, fluorescence spectroscopy, dynamic light scattering and electrophoretic mobility techniques. In agreement with the transfection results, 1,2lmp[5]/DOPE formulation was most efficient in associating with and retarding DNA migration. The improved association between the dioleoyl derivative and DNA was further confirmed by ethidium bromide displacement assay and particle size distribution analysis of the lipoplexes. Differential scanning calorimetry studies showed that 1,2lmp[5] was the only lipid that exhibited a main phase transition below 37 degrees C. Likewise, 1,2lmp[5] was the only lipid found to form all liquid expanded monolayers at 23 degrees C. In conclusion, the current findings suggest that high in vitro transfection activity is mediated by cationic lipids characterized by increased acyl chain fluidity and high interfacial elasticity.
| S-EPMC1995744 | biostudies-literature
Project description:Herein, the geometric similitude concept is applied to propose a cubic equation that relates surface tension, saturation pressure, and temperature for n-alkanes. The input properties for each fluid are the molecular mass, pressure, temperature, and compressibility factor at the critical point. The model is applied to temperatures below 0.93·T c (critical point temperature). A total of 2429 surface tension values have been selected for 32 n-alkanes. The parameters of the model have been obtained with a fit of the surface tension values for 19 pure n-alkanes that are randomly chosen. Then, it is tested for the other 13 pure n-alkanes and used to predict the surface tension for 11 binary and 4 ternary mixtures. These predictions are compared with the reported experimental data. For pure n-alkanes, the overall absolute average deviation is 2.4%, including the correlation and testing sets. No additional adjustable coefficients are used for mixtures, yielding an overall absolute average deviation of 2.98% for the binary systems and 7.97% for the ternary ones. The results show that the model is accurate enough for predictions and that the highest deviations are due to the lack of agreement in the values of surface tension of pure fluids obtained from different sources.
| S-EPMC8919510 | biostudies-literature
Project description:ObjectiveHemoglobin A1c (HbA(1c)) has been widely used as a clinically important assessment tool for outcome analyses related to glycemic control. However, because of special conditions in dialysis patients, including the uremic milieu, there is no HbA(1c) blood glucose (BG) equation specific for patients on dialysis. In this study, we sought to develop HbA(1c)-BG equation models for hemodialysis patients.Research design and methodsWe examined associations between HbA(1c) and random serum BG over time in a contemporary cohort of diabetic patients with hemodialysis treated in DaVita dialysis clinics. We identified 11,986 patients (63 ± 12 years old and 49% male) with 69,764 paired measurements of HbA(1c) and BG over the course of 5 years (2001-2006). Bootstrapping method was used to estimate average BG and corresponding HbA(1c) levels. The association was adjusted by patient factors using linear regression.ResultsLinear regression analyses yielded the following three regression equations: BG = 59.2 + 29.4 × HbA(1c) - 20.8 × Alb (R(2) = 0.483); BG = 104.8 + 29.7 × HbA(1c) - 18.4 × Alb - 4.7 × Hb (R(2) = 0.486); and BG = 82.9 + 30.7 × HbA(1c) - 16.5 × Alb - 5.4 × Hb + 0.3 × age + race (R(2) = 0.491). All our models showed stronger association than previous equation models (R(2) = 0.468 in the Diabetes Control and Complications Trial and A1c-Derived Average Glucose equations).ConclusionsThe association between HbA(1c) and BG in hemodialysis patients is different than that of patients with normal kidney function. Our analysis suggests that equations including serum albumin or hemoglobin are better for hemodialysis patients.
| S-EPMC3609538 | biostudies-literature
Project description:This work presents five different methods for quantifying the segregation phenomenon in lightweight aggregate concretes (LWAC). The use of LWACs allows greater design flexibility and substantial cost savings, and has a positive impact on the energy consumption of a building. However, these materials are susceptible to aggregate segregation, which causes an irregular distribution of the lightweight aggregates in the mixture and may affect the concrete properties. To quantify this critical process, a new method based on image analysis is proposed and its results are compared to the well-established methods of density and ultrasonic pulse velocity measurement. The results show that the ultrasonic test method presents a lower accuracy than the other studied methods, although it is a nondestructive test, easy to perform, and does not need material characterization. The new methodology via image analysis has a strong correlation with the other methods, it considers information from the complete section of the samples, and it does not need the horizontal cut of the specimens or material characterization.
| S-EPMC6862299 | biostudies-literature