Prediction of Physico-Chemical Properties for Polycyclic Aromatic Hydrocarbons Based on Electronic Characteristics of Molecules

Abstract

QSPR models have been developed to predict of polycyclic aromatic hydrocarbons (PAHs) based on quantum chemical and integral spectroscopic descriptors. The first ionization potentials calculated from the energies of the highest occupied molecular orbital (HOMO), relative autocorrelation empirical parameters and the total number of electrons of non-ionized molecules were used as quantum chemical descriptors. Ionization potentials, electron affinities, boiling points, molecular masses, saturation vapor pressure of PAHs were studied as physical-chemical properties. Ionization potentials and electron affinities (IPs and EAs) are calculated by the use of density functional theory (DFT). The predictive power of resulting model is demonstrated by testing it on unseen data that were not used during model generation. The obtained models make it possible to estimate physical and chemical properties with sufficient accuracy for practical applications.

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Value Chain Analysis for Medicinal Plant based products in India: Case Study of Uttarakhand

Abstract

Value chain concepts and approaches can be used to understand the integration of producers of high value products in developing countries with regional and global markets. A value chain is a description of range of activities that involves processes of production, delivery and final disposal of the product after use. The value chain analysis involves the study of the structure, actors, and dynamics of value chains that connect farm and forest products. The participants, linkages, structure of cost and benefit and dynamics of the value chain are studied.

The standardization of the production procedures in case of medicinal plant industry is important to develop a uniformity and acceptability in all parts of the world. The various processes of the value chain i.e. cultivation, maintenance, harvesting, processing, storage, packaging of the medicinal and aromatic plant industry are required to be standardized to meet the criteria for the certification as well as for the assessment of the quality and safety norms of the product and extracts thus produced. Certifications and the standardization define the safety and quality of the product that are essential in the international markets for the commodities to be traded abroad. The analysis discusses about the current scenario of value chain of the medicinal plant industry and how the standardization of the value addition contributes in the trade of medicinal and aromatic plants.

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