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Method for determining n-octanol / water partition coefficient of mixture

A technology of distribution coefficient and n-octanol, which is applied in the field of environmental pollution detection, can solve problems such as complex formulas, numerical differences, and inability to be widely used, and achieves the effect of wide application range and causing test and environmental pollution

Inactive Publication Date: 2014-10-15
TONGJI UNIV
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  • Abstract
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Problems solved by technology

[0012] Although this method can be measured and calculated, but the formula is complex, and with a large number of applications of K ow Numerical differences make it not widely applicable

Method used

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  • Method for determining n-octanol / water partition coefficient of mixture
  • Method for determining n-octanol / water partition coefficient of mixture
  • Method for determining n-octanol / water partition coefficient of mixture

Examples

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Effect test

Embodiment 1

[0084] Example 1: Calculation of the mixed octanol / water partition coefficient of non-polar anesthetic compounds

[0085] 1. Through the EPI Suite TM v4.11 software, obtain the n-octanol / water partition coefficient of a single nonpolar anesthetic compound, and the results are shown in Table 1:

[0086] 2. Improve the method for determining the partition number of mixed n-octanol / moisture.

[0087] 1. Determination of single toxicity data and mixed toxicity data

[0088] (1) Experimental method

[0089] Experimental strains: Lyophilized powder of photobacterium phosphoreum (T3) was purchased from Nanjing Institute of Soil Science, Chinese Academy of Sciences.

[0090] Preparation of medium:

[0091] Culture medium: Weigh each component of the culture medium according to the formula of Photobacterium luminescens in Table 1, heat and dissolve in 1000ml of distilled water. After cooling, adjust the pH to about 7.0 with 1mol / L NaOH solution. Divide the PH-adjusted culture mediu...

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Abstract

The invention belongs to the technical field of environment pollution detection and relates to an optimizing method for determining an n-octanol / water partition coefficient of mixture. The method includes the steps of detecting single toxicity data and mixed toxicity data; acquiring the interaction energy Ebinding of a single compound and a phospholipid bilayer membrane; establishing a linear equation in two unknowns of the mixed toxicity and Ebinding; establishing the linear relationship of the Ebinding and logKow; acquiring the linear relationship of the mixed toxicity and logKow; acquiring the logKowmix optimizing method as follows: log (Kowmix-revised) = Sigma xilogKowi. The parameter calculating method is simple and has wide application range, a complex detecting equipment is omitted, experimental and environmental pollution is avoided, the total hydrophobicity of the mixture can be predicted accurately, and scientific basis is provided for the ecological risk assessment of mixed pollutants.

Description

technical field [0001] The invention belongs to the technical field of environmental pollution detection and relates to a method for determining the n-octanol / water partition coefficient of a mixture. Background technique [0002] n-octanol / water partition coefficient (logK ow ) is the most commonly used parameter to describe the environmental behavior of a single organic pollutant. It directly reflects the hydrophobic characteristics of a single compound and is closely related to biological toxicity. It has important applications in pharmacology, toxicology, environmental science, and chemical engineering. However, pollutants in the actual environment often do not exist alone, but exist in the form of mixed pollutants. Studies have shown that for real water environments with lower concentrations and more types of toxic organic compounds, the toxicity of mixed organic compounds can be roughly estimated by their total hydrophobicity. Therefore, when describing the environme...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 林志芬王婷王大力郑晓峰
Owner TONGJI UNIV
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