Jamshed Akbar

Kinetics and mechanism of thermal degradation of pentose- and hexose-based carbohydrate polymers.

This work aims at study of thermal degradation kinetics and mechanism of pentose- and hexose-based carbohydrate polymers isolated from Plantago ovata (PO), Salvia aegyptiaca (SA) and Ocimum basilicum (OB). The analysis was performed by isoconversional method. The materials exhibited mainly two-stage degradation. The weight loss at ambient-115°C characterized by low activation energy corresponds to loss of moisture. The kinetic triplets consisting of E, A and g(α) model of the materials were determined. The major degradation stage represents a loss of high boiling volatile components. This stage is exothermic in nature. Above 340°C complete degradation takes place leaving a residue of 10-15%. The master plots of g(α) function clearly differentiated the degradation mechanism of hexose-based OB and SA polymers and pentose-based PO polymer. The pentose-based carbohydrate polymer showed D(4) type and the hexose-based polymers showed A(4) type degradation mechanism.

Thermal analysis of some natural polysaccharide materials by isoconversional method

Isoconversional thermal analysis of some important polysaccharides from functional foods is reported. Various thermal parameters including apparent activation energy (Ea), pre-exponential factor (A) were worked out, and the fitness of data to different models describing the degradation kinetics of polysaccharides was studied. The polysaccharides from Mimosa pudica (MP), Plantago ovata (PO), Argyreia speciosa (AS), Acacia nilotica (AN), P. ovata husk (HK) and Acacia modesta (AM) exhibited multistep degradation while those from Astragalus gummifer (AG), Salvia aegyptiaca (SA) and Ocimum basicilicum (OB) degraded mainly in single step. Generally, the degradation was exothermal. The average Ea values as determined by Flynn-Wall-Ozawa method were found to be in the range 132-187 kJ mol(-1). The mean comprehensive index of thermal stability (ITS) fell in the range 0.33-0.43. All the materials under investigation except those from SA and AS appear to be as stable as some of the important commercial materials used as pharmaceutical ingredients. Model-fitting analysis revealed that the major degradation step follows first-order kinetics.

Predicting Retention Times of Naturally Occurring Phenolic Compounds in Reversed-Phase Liquid Chromatography: A Quantitative Structure-Retention Relationship (QSRR) Approach

Quantitative structure-retention relationships (QSRRs) have successfully been developed for naturally occurring phenolic compounds in a reversed-phase liquid chromatographic (RPLC) system. A total of 1519 descriptors were calculated from the optimized structures of the molecules using MOPAC2009 and DRAGON softwares. The data set of 39 molecules was divided into training and external validation sets. For feature selection and mapping we used step-wise multiple linear regression (SMLR), unsupervised forward selection followed by step-wise multiple linear regression (UFS-SMLR) and artificial neural networks (ANN). Stable and robust models with significant predictive abilities in terms of validation statistics were obtained with negation of any chance correlation. ANN models were found better than remaining two approaches. HNar, IDM, Mp, GATS2v, DISP and 3D-MoRSE (signals 22, 28 and 32) descriptors based on van der Waals volume, electronegativity, mass and polarizability, at atomic level, were found to have significant effects on the retention times. The possible implications of these descriptors in RPLC have been discussed. All the models are proven to be quite able to predict the retention times of phenolic compounds and have shown remarkable validation, robustness, stability and predictive performance.

Impact of metal ionic characteristics on adsorption potential of Ficus carica leaves using QSPR modeling

ABSTRACT The present study describes Quantitative Structure Property Relationship (QSPR) modeling to relate metal ions characteristics with adsorption potential of Ficus carica leaves for 13 selected metal ions (Ca+2, Cr+3, Co+2, Cu+2, Cd+2, K+1, Mg+2, Mn+2, Na+1, Ni+2, Pb+2, Zn+2, and Fe+2) to generate QSPR model. A set of 21 characteristic descriptors were selected and relationship of these metal characteristics with adsorptive behavior of metal ions was investigated. Stepwise Multiple Linear Regression (SMLR) analysis and Artificial Neural Network (ANN) were applied for descriptors selection and model generation. Langmuir and Freundlich isotherms were also applied on adsorption data to generate proper correlation for experimental findings. Model generated indicated covalent index as the most significant descriptor, which is responsible for more than 90% predictive adsorption (α = 0.05). Internal validation of model was performed by measuring (0.98). The results indicate that present model is a useful tool for prediction of adsorptive behavior of different metal ions based on their ionic characteristics.

Study of Isothermal, Kinetic, and Thermodynamic Parameters for Adsorption of Cadmium: An Overview of Linear and Nonlinear Approach and Error Analysis

Reports about presence and toxicity of Cd2+ in different chemical industrial effluents prompted the researchers to explore some economical, rapid, sensitive, and accurate methods for its determination and removal from aqueous systems. In continuation of series of investigations, adsorption of Cd2+ onto the stem of Saccharum arundinaceum is proposed in the present work. Optimization of parameters affecting sorption potential of Cd2+ including pH, contact time, temperature, sorbent dose, and concentration of sorbate was carried out to determine best suited conditions for maximum removal of sorbate. To understand the nature of sorption process, linear and nonlinear forms of five sorption isotherms including Freundlich and Langmuir models were employed. Feasibility and viability of sorption process were evaluated by calculating kinetics and thermodynamics of the process, while error analysis suggested best fitted sorption model on sorption data. Thermodynamic studies demonstrated exothermic nature of reaction, while kinetic studies suggested pseudo-second order of reaction.