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Ecotoxicology

ENVIRONMENTAL CHEMODYNAMICS
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Environmental Chemodynamics (EC)


- An environmental fate or chemodynamic process is the quantitative or qualitative change of a substance with time due to environmental factors. This can be a change of - mass, - concentration, - chemical structure, or - any substance property - Chemodynamic points out the dynamic nature of processes involved.

Environmental Chemodynamics
Used for conceptual understanding and quantitative tracking of chemicals in their movements from the places of origin to interfaces of the earths geosystems (i.e., air, water, and soil) where elements of the ecosystem are impacted

Environmental Chemodynamics
Multi-science and engineering subject environmental chemists and engineers, geochemists, geologists, geophysicists, agricultural chemists, chemical engineers, environmental toxicologists and biologists, soil scientists, public health professionals and other environmental scientists, practitioners and specialists

Environmental Chemodynamics
One important application area: tracking of substances with hazardous and toxic properties targeting their contact with sensitive biological species including humans.

Environmental Chemodynamics- Models


Models are available in various levels of complexity, from vignette (short) models to supercomputer versionsto quantitatively(with mathematical algorithms ) track the substances in a realtime sense make it possible to understand the chemical behavior patterns

Transport and Fate of Toxicants in the Environment


Transport and fate model
Environmental factors that may modify exposure

Exposure-Response Model

Toxicant Source(s)

Toxicant Exposure

Toxicant Effects

Compartments
The behavior and effects of environmental pollutants are related to their dynamics in the four major compartments of the ecosphere. Air (atmosphere) Water (hydrosphere) Soil (lithosphere) Biota (biosphere)

nteractions btw Compartments


compound is released into a compartment, it has the tendency to move, enter adjacent compartments in a process that happens very quickly behavior of a chemical released into a single environmental compartment has the potential to be transported or degraded

Environmental Interfaces An interface is where two different compartments meet and share a common boundary Factors in compartment and interfacial dynamics. -Physicochemical properties of the chemical -Transport properties in the environment -Chemical transformation

Thermodynamics
Thermodynamics and kinetics of processes are important in a description of the fate and transport of environmental chemicals. Dynamics and energy balance drive the system. Phase transfer and chemical reaction dynamics. Interfacial and inter-compartment transport.

Thermodynamics
The study of systems at equilibrium. Reversible processes. Used to describe the energy status of molecules in an environmental system. Parameters for Thermodynamic functions Chemical potential, . Fugacity, . Activity coefficient, a. Gibbs free energy, G. Enthalpy, H. Entropy, S.

Chemical Potential & Gibbs Free Energy


Molecules have internal energies (vibration, rotation, etc.) and external energy (translation, interaction, etc). Energy depends on temperature, pressure and chemical composition. Energy content of a chemical is a population concept - Population of the chemical and all of the other substances present (total free energy=Gibbs Free Energy).

, G
Chemical potential is the incremental energy (as additional molecules) added to the total free energy of the system.

Activity
Activity: how active a compound is in a given state (e.g. solution, T, P), compared to a reference state (e.g. pure liquid, T, P). Activity, ai is an apparent

concentration.

Enthalpy and Entropy


Enthalpy, h and entropy, s contribute to i (activity coeffiecient) since they describe the nonideal, molecule-to-molecule interactions in a system. Enthalpy (heat energy)sum of intramolecular and intermolecular forces for a molecule. Entropy (freedom)contribution to free energy of a molecule by its randomness of configuration, orientation and translation.
i i

Fugacity
Tendency of a compound to escape from one environmental compartment into another one driven by a thermodynamic force
For fugacity to occur, at least two phases (compartments) must be in contact.

Fugacity
Fugacity is linearly proportional to concentration. Similar to heat transfer (heat diffuses from an

object at a higher temperature to one at lower temperature)

Chemicals move from compartments in which they have high fugacities to those of low fugacity.

Fugacity
When the fugacities of a compound in two adjacent phases are equal, the system is in equilibrium.
C1

C0

Fugacity of Gases, Liquids and Solids


Fugacity is expressed in units of pressure. Liqids and solids have vapor pressure

Partitioning
- process of distribution among phases (must be immiscible and adjacent to each other) -Partitioning determines the distribution of a chemical among the different environmental compartments that are adjacent to the initial compartment in which the chemical was released or was initially found - studied by shaking volumes of both phases containing a determined amount of the chemical of interest, letting the system reach equilibrium and then measuring its concentration in each phase

Atmospheric-Water Partitioning
Equilibrium partitioning of organic chemicals between the gas phase and an aqueous solution. Henry's law constant, H is the air-water distribution ratio of a dilute solute in pure water.

Fugacity implications: high vapor pressure and high fugacity in water should lead to appreciable partition from water to air.

O. Solvent-Water Partitioning
The octanol-water partition coefficient. Kow = Coctanol / Cwater
(partition coefficient)

Atrazine-a compound dissolved in water Octanol- a solvent Aquous phase (water and dissolved atrazine) contact with organic phase (octanol) diffusionequilibrium

Solid-Water Partitioning
Adsorption of solute to solid surfaces. Adsorption- partitioning between a solution and a solid surface
adsorbent or sorbent- solid surface on which adsorption occurs adsorbate or sorbate- amount of adsorbed material Adsorptive- chemical being adsorbed by the sorbent

Kd = Csolid / Cwater partitioning coefficient

Organic Matter-Water Partitioning


Organic Matter-Water Partition Coefficient, Kom. Organic matter consists of large polymeric globular chains. Internal regions are hydrophobic. The internal region of the macromolecule becomes capture or solution regions for neutral or non-polar organic pollutants. Kom = C organic matter / C water .

Biota-Water Partitioning
Bioconcentration factor (BCF) used to describe the partitioning of chemicals between a source (typically water) and biota. BCF = C organism / C water Because bioconcentration is often solvation of non-polar organic chemicals in adipose tissues, it can be viewed as a fat/water partitioning and proportional to similar partitioning constants such as Kow. Removal of the source will redistribute the chemical (depuration).

Chemodynamics Models Environmental Systems


In a compartment model of the ecosphere, chemodynamics can be used in models to better understand the fate and transport of chemicals in the environment.

EC Modeling
Monitoring the presence and movement of small quantities in the media is a difficult task which is both time consuming and expensive. EC modeling- ability to make predictions in time and space that extend and enhance the laboratory and field measurements

Modeling Strengths
Mathematical models central in all of science. Simplification of complex systems. Allows prediction of chemical behavior. Can be used to explain field data and observations. Can be used to generate hypotheses. Can be used to design experiments. Can be modified. Allows development of alternative explanations.

Modeling Weaknesses
Over simplification. Never as good as real observations and real data. Obsolescence. Always subject to a better model.

One Box Mass Balance Model


Example: air-water exchange of perchloroethylene (perc) in a pondfed and drained by a creek. Boundary fluxes: C2Cl4 G the exchange of perc between the water and the atmosphere (pond to atmosphere is defined as positive [+] flux). S the net removal of perc to the sediment. R biodegradation

One Box Model

Mass Balance

Solution for G
dM/dt = I - O - G - R - S Assume steady state, dM/dt = 0. S, R << I, O, G. Calculate G = I - O. Hence, subtracting the output from the input massperc over a time period will yield the estimated net loss of perc to the atmosphere by the system.

Dynamic Box Models

Partitioning and Models


Compartment models require understanding of chemical partitioning, transformations and transport to describe the equilibrium concentration relationships between different compartments. An understanding of these relationships allows an understanding and prediction of the dynamics of chemicals in the environment and their eventual fate.

Future aspects
There is necessity and growing reliance of mathematical models to track chemical movements and reactions in nature multimedia, multiphase and multicomponent risk assessment models continuing to develop in sophistification and are finding widespread applications. will not go out of fashion- humans continue to rely on chemical devices for enhancing their quality of life.

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