A thermochemical investigation of singlet dication (bipolaron) structures in a set of 3-methyl-thiophene oligomers (up to the length of 24-mers) was carried out. Equlibrium structures and heats of formation were calculated with the semiempirical quantum chemical method RHF/PM3 for the doubly oxidized forms. All-cisoid planar structural variants of the form An1Qn2An3 were considered, where A and...

A quantitative structure-property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol-water partition coefficient (lg P(OW)), water solubility (lg W) and the chromatographic retention indices (RI) on different polar stationary phases. In order to investigate the quantitative structure-property relationship ...

We describe a family of kernels over untyped and typed Prolog ground terms and show that they can be applied for learning in structured domains, presenting experimental results in a QSPR task.

although extensive experimental work has been carried out during the last several years, experimental reaction rate constants are available only for hundreds of compounds. therefore, it is useful to develop a theoretical prediction method, which can be used to obtain estimates of the necessary kinetic parameters. one of the most successful approaches to predict chemical properties starting only...

The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of body is cancer. Breast cancer most common one out many types. Women are affected by breast either hormonal changes or genetic occur in DNA. As a life-threatening disease, it necessary for further studies to gear up fighting deadliest disease. In this work, detailed study made on oc...

Quantitative structure–property/activity relationships (QSPRs/QSARs) are a component of modern natural science. The system self-consistent models is specific approach to build up QSPR/QSAR. A group refractive index for different distributions in training and test sets compared. This comparison basis formulate the models. so-called ideality correlation (IIC) has been used improve predictive pote...

The vapour pressure is the most important property of an anthropogenic organic compound in determining its partitioning between the atmosphere and the other environmental media. The enthalpy of vaporisation quantifies the temperature dependence of the vapour pressure and its value around 298 K is needed for environmental modelling. The enthalpy of vaporisation can be determined by different exp...

The power conversion efficiency (PCE) of pure polymer solar cells (PSCs) remains low, although significantly higher values could be achieved by using PSCs as carrier donors in conjunction with composite fullerene derivative (FD) acceptors. Significant resources, however, are required to experimentally develop and screen FDs that may serve as efficient acceptors in PSCs. Often, the materials are...

Many organic chemicals are ionizable by nature. After use and release into the environment, various fate processes determine their concentrations, and hence exposure to aquatic organisms. In the absence of suitable data, such fate processes can be estimated using Quantitative Structure-Property Relationships (QSPRs). In this review we compiled available QSPRs from the open literature and assess...

This study was undertaken to determine in vivo permeability coefficients for fluoroquinolones and to assess its correlation with the permeability derived using reported models in the literature. Further, the aim was to develop novel QSPR model to predict corneal permeability for fluoroquinolones and test its suitability on other training sets. The in vivo permeability coefficient was determined...