The Spatial Heterogeneity of Polycyclic Aromatic Hydrocarbons in Soil Depends on Their Physico-chemical Properties

2011 ◽  
Vol 223 (3) ◽  
pp. 969-977 ◽  
Author(s):  
Bjarne Styrishave ◽  
Erland Björklund ◽  
Anders Johnsen ◽  
Bent Halling-Sørensen
1990 ◽  
Vol 41 (4) ◽  
pp. 443 ◽  
Author(s):  
SI Kayal ◽  
DW Connell

In all, 23 sediment samples and 8 water column samples from the Brisbane River estuary, Queensland, Australia, were analysed for polycyclic aromatic hydrocarbons (PAHs) in order to assess the field partitioning behaviour of these hydrocarbons. Twelve PAHs, ranging in molecular weight from naphthalene to benzo[a]pyrene, were identified and quantified. Their partition coefficients, indexed to sediment organic carbon and lipid content, were calculated after filtering to remove particulates and making a calculated adjustment for colloids, or organic matter, in the water phase. In logarithmic form, the partition coefficients were related to the physico-chemical properties of the compounds (Kow, Sw, RRT) by relationships having a parabolic shape rather than being linear. However, compounds with log Kow values of less than 5.5 gave linear relationships comparable to, but distinctly different from, those obtained from laboratory experiments. It is suggested that field conditions have distinctive differences from laboratory experiments that do not allow the direct translation of laboratory-based relationships to the natural aquatic environment.


2021 ◽  
Vol 12 (3) ◽  
pp. 2970-2987

Topological descriptors are non-empirical graph invariants that characterize the structures of chemical molecules. The structural descriptors are vital components of QSAR/QSPR studies which form the basis for theoretical chemists to design and investigate new chemical structures. Irregularity indices are a class of topological descriptors that have been employed to study certain chemical properties of compounds. This article aims to compute analytical expressions of irregularity indices for three important classes of polycyclic aromatic hydrocarbons. The intriguing properties of these classes of compounds have several potential applications in wide-raging fields, which warrant a study of their properties from a structural perspective. Additionally, the 3D graphical representations of a few indices are presented, which will aid in analyzing the similarity of behavior among the indices.


2021 ◽  
Author(s):  
Alex van der Ham ◽  
Thomas Hansen ◽  
Hermen S. Overkleeft ◽  
Dmitri V. Filippov ◽  
Grégory F. Schneider ◽  
...  

The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model to understand why propellerenes exhibit a conformation preference for either a C2 or D3 conformation that moves beyond a phenomenological explanation is needed. We have therefore performed a computational study to rationalize the conformational preference of propellerenes. Using an activation strain analysis approach, we find that the conformational preference of propellerenes is ultimately determined by the flexibility of the wings. When wings are relatively flexible, as is the case for ortho-substituted propellerenes, a favorable contraction of the radial bonds connecting the core and the propellerene wings is possible, and the more distorted C2 conformation will be preferred. The more rigid wings of benzenoid propellerenes, on the other hand, cannot deform sufficiently, and will therefore always adopt a D3 conformation. Our approach represents a unique method to pinpoint the conformational preferences of propellerenes, and, in principle, any sterically congested molecule.


2022 ◽  
Author(s):  
Tarkan Şahin ◽  
Sakine Dalğa ◽  
Mükremin Ölmez

Polycyclic aromatic hydrocarbons (PAHs) formed as a result of incomplete combustion of organic compounds. It contains compounds that cause toxic, teratogenic, mutagenic and carcinogenic damage, such as heterocyclic aromatic amines, benzene and formaldehyde. PAHs can be found in industrial wastes, garbage, cigarette smoke, pesticides and flue gases and can contaminate air, water, soil and food. Although more than 100 PAH compounds are detected in nature, it is accepted that 16 PAH compounds have more harmful effects. It is important to determine the PAH exposure levels of feeds used in animal nutrition, since the contamination of feed plants and factory feeds with PAH compounds will indirectly affect human health. In this study, the physical and chemical properties of PAHs and their effects on animal production and indirectly on human health were compiled.


Sign in / Sign up

Export Citation Format

Share Document