Industrial ecology has revolutionized our understanding of material stocks and flows in our economy and society. For this important discipline to have even deeper impact, we must understand the inherent nature of these materials in terms of human health and the environment. This paper focuses on methods to design synthetic chemicals to reduce their intrinsic ability to cause adverse consequence...

In this chapter, the application of computational techniques in environmental exposure assessment was described. The most important groups of these techniques are Multimedia Mass-balance (MM) modelling and Quantitative Structure-Activity/Structure-Property Relationships (QSAR/QSPR) modelling. Multimedia Mass-balance models have been widely utilized for studying Long-Range Transport Potential (L...

It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...

Nanomaterials are becoming an important component of the modern life and have been the subject of increasing number of investigations involving various areas of natural sciences and technology. However, theoretical modeling of physicochemical and biological activity of these species is still very scarce. The prediction of the properties and activities of ‘classical’ substances via correlating w...

The knowledge of physico-chemical properties of carbon nanotubes, including behavior in organic solvents is very important for design, manufacturing and utilizing of their counterparts with improved properties. In the present study a quantitative structure-activity/property relationship (QSAR/QSPR) approach was applied to predict the dispersibility of single walled carbon nanotubes (SWNTs) in v...

Different kinds of Local Vertex Invariants (LOVIs) derived from vertex degrees were reviewed and investigated by comparison. Novel LOVIs, based on a multiplicative form of some vertex degrees defined in literature were also proposed. A data set comprised of 730 diverse molecules with 383 different atom types was used to study similarity/diversity of 17 different LOVIs by Principal Component Ana...

Background Quantitative Structure Activity Relationship (QSAR) is a difficult computational chemistry approach for beginner scientists and a time consuming one for even more experienced researchers. Method and Materials Ezqsar which is introduced here addresses both the issues. It considers important steps to have a reliable QSAR model. Besides calculation of descriptors using CDK library, hi...