Lecture

Estimation of Partitioning Properties

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Description

This lecture covers the estimation of partitioning properties based on molecular structure, including the calculation of Kow, Kiow, and Kpoc using atom and fragment coefficients. It explains the significance of Kow in environmental literature and the use of linear free energy relationships. The lecture also delves into the role of natural organic matter in partitioning, the estimation of Koc, and the impact of dissolved organic matter on bioavailability. Various LFERS and methods for property estimation are discussed.

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Related concepts (32)

Partition coefficient

In the physical sciences, a partition coefficient (P) or distribution coefficient (D) is the ratio of concentrations of a compound in a mixture of two immiscible solvents at equilibrium. This ratio is therefore a comparison of the solubilities of the solute in these two liquids. The partition coefficient generally refers to the concentration ratio of un-ionized species of compound, whereas the distribution coefficient refers to the concentration ratio of all species of the compound (ionized plus un-ionized).

Octanol-water partition coefficient

The n-octanol-water partition coefficient, Kow is a partition coefficient for the two-phase system consisting of n-octanol and water. Kow is also frequently referred to by the symbol P, especially in the English literature. It is also called n-octanol-water partition ratio. Kow serves as a measure of the relationship between lipophilicity (fat solubility) and hydrophilicity (water solubility) of a substance. The value is greater than one if a substance is more soluble in fat-like solvents such as n-octanol, and less than one if it is more soluble in water.

Particulate organic matter

Particulate organic matter (POM) is a fraction of total organic matter operationally defined as that which does not pass through a filter pore size that typically ranges in size from 0.053 millimeters (53 μm) to 2 millimeters. Particulate organic carbon (POC) is a closely related term often used interchangeably with POM. POC refers specifically to the mass of carbon in the particulate organic material, while POM refers to the total mass of the particulate organic matter.

Organic matter

Organic matter, organic material, or natural organic matter refers to the large source of carbon-based compounds found within natural and engineered, terrestrial, and aquatic environments. It is matter composed of organic compounds that have come from the feces and remains of organisms such as plants and animals. Organic molecules can also be made by chemical reactions that do not involve life. Basic structures are created from cellulose, tannin, cutin, and lignin, along with other various proteins, lipids, and carbohydrates.

Partition (number theory)

In number theory and combinatorics, a partition of a non-negative integer n, also called an integer partition, is a way of writing n as a sum of positive integers. Two sums that differ only in the order of their summands are considered the same partition. (If order matters, the sum becomes a composition.) For example, 4 can be partitioned in five distinct ways: 4 3 + 1 2 + 2 2 + 1 + 1 1 + 1 + 1 + 1 The only partition of zero is the empty sum, having no parts.

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