Kinetics, thermodynamics, and physical characterization of corn stover (Zea mays) for solar biomass pyrolysis potential analysis.

Solar pyrolysis of agricultural waste has huge potential for sustainable production of fuel and chemical feedstock. In this paper, the kinetics, thermodynamics, and physical characterization of corn stover (CS) collected from Wyoming, USA was conducted with respect to solar pyrolysis. The kinetics and thermodynamics of the CS pyrolysis was analyzed in detail using the methods described by KAS (Kissinger-Akahira-Sunose) and FWO (Flynn-Wall-Ozawa), from which the activation energy, Gibbs energy, Arrhenius pre-exponential factor, enthalpy, and entropy were derived.

A NON-LINEAR STRUCTURE-PROPERTY MODEL FOR OCTANOL-WATER PARTITION COEFFICIENT.

Octanol-water partition coefficient (K(ow)) is an important thermodynamic property used to characterize the partitioning of solutes between an aqueous and organic phase and has importance in such areas as pharmacology, pharmacokinetics, pharmacodynamics, chemical production and environmental toxicology. We present a non-linear quantitative structure-property relationship model for determining K(ow) values of new molecules in silico. A total of 823 descriptors were generated for 11,308 molecules whose K(ow) values are reported in the PhysProp dataset by Syracuse Research.

Virtual design of chemical penetration enhancers for transdermal drug delivery.

Traditional drug design is a laborious and expensive process that often challenges the pharmaceutical industries. As a result, researchers have turned to computational methods for computer-assisted molecular design. Recently, genetic and evolutionary algorithms have emerged as efficient methods in solving combinatorial problems associated with computer-aided molecular design.

Design of improved permeation enhancers for transdermal drug delivery.

One promising way to breach the skin's natural barrier to drugs is by the application of chemicals called penetration enhancers. However, identifying potential enhancers is difficult and time consuming. We have developed a virtual screening algorithm for generating potential chemical penetration enhancers (CPEs) by integrating nonlinear, theory-based quantitative structure-property relationship models, genetic algorithms, and neural networks.

Nonlinear quantitative structure-property relationship modeling of skin permeation coefficient.

The permeation coefficient characterizes the ability of a chemical to penetrate the dermis, and the current study describes our efforts to develop structure-based models for the permeation coefficient. Specifically, we have integrated nonlinear, quantitative structure-property relationship (QSPR) models, genetic algorithms (GAs), and neural networks to develop a reliable model. Case studies were conducted to investigate the effects of structural attributes on permeation using a carefully characterized database.

Quantitative structure-property relationship modeling of skin sensitization: a quantitative prediction.

A quantitative structure-property relationship (QSPR) model for predicting the skin sensitization effects of chemical compounds has been developed. An extensive database of test results from three exclusive test procedures was used for QSPR model development. Since the experimental procedure and end-point ranking of data for local lymph node assay (LLNA), guinea pig maximization test (GPMT), and Federal Institute for Health Protection of Consumers and Veterinary Medicine (BgVV) are different, three separate QSPR models were developed.

Quantitative structure-property relationships modeling of skin irritation.

Interest in developing procedures for estimating skin irritation potential of chemicals has been increasing as a result of concerns regarding animal welfare and costs involved in experimental irritation studies. In response to these concerns, a number of expert systems and quantitative structure-activity relationship (QSAR) models have been proposed for predicting the skin irritation potential of compounds. However, these models require as input independent estimates of several physiochemical properties.

Screening of chemical penetration enhancers for transdermal drug delivery using electrical resistance of skin.

Purpose: A novel technique is presented for identifying potential chemical penetration enhancers (CPEs) based on changes in the electrical resistance of skin.

Methods: Specifically, a multi-well resistance chamber was designed and constructed to facilitate more rapid determination of the effect of CPEs on skin resistance. The experimental setup was validated using nicotine and decanol on porcine skin in vitro.

Modeling high-pressure adsorption of gas mixtures on activated carbon and coal using a simplified local-density model.

The simplified local-density (SLD) theory was investigated regarding its ability to provide accurate representations and predictions of high-pressure supercritical adsorption isotherms encountered in coalbed methane (CBM) recovery and CO2 sequestration. Attention was focused on the ability of the SLD theory to predict mixed-gas adsorption solely on the basis of information from pure gas isotherms using a modified Peng-Robinson (PR) equation of state (EOS). An extensive set of high-pressure adsorption measurements was used in this evaluation.