Looking for breakthrough ideas for innovation challenges? Try Patsnap Eureka!

Method for fast predicting organic pollutant n-caprylic alcohol/air distribution coefficient based on molecular structure

A technology of organic pollutants and molecular structure, applied in electrical digital data processing, special data processing applications, instruments, etc., can solve problems such as small application field, achieve low cost, ensure prediction accuracy, and simple fragmentation.

Inactive Publication Date: 2010-03-17
DALIAN UNIV OF TECH
View PDF0 Cites 34 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

For example: the quantitative relationship between molecular structure, environmental temperature and properties (QRSETP) model (Environmental Toxicology and Chemistry, 2004, 23(10): 2309-2317) and fragment constant model (Journal of Physical and Chemical Reference Data, 2006, 35(3):1365-1384) can be used for the K of various kinds of halogenated aromatic compounds OA However, the application domains of these two models are still relatively small (for example, they cannot be used for the prediction of aliphatic hydrocarbons and halogenated aliphatic hydrocarbons), and it is necessary to further expand the application domains of the models
The literature search results show that: for a wide range of organic pollutants, the K established based on the molecular structure OA The rapid prediction method has not been reported yet

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Method for fast predicting organic pollutant n-caprylic alcohol/air distribution coefficient based on molecular structure
  • Method for fast predicting organic pollutant n-caprylic alcohol/air distribution coefficient based on molecular structure
  • Method for fast predicting organic pollutant n-caprylic alcohol/air distribution coefficient based on molecular structure

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0035] logK of anisole (25℃) OA The experimentally determined value was 4.01. The prediction steps using the group contribution method are as follows: logK OA =0.877+1×C005+1×C026+8×H047

[0036] =0.877+1×(-0.032)+1×1.214+8×0.351

[0037] =4.87

Embodiment 2

[0039] logK of n-pentyl acetate (25°C) OA The experimentally determined value is 4.12. The prediction steps using the group contribution method are as follows:

[0040] logK OA =0.877+3×C002+1×C040+2×H047+3×H051+1×O058+1×O060

[0041] =0.877+3×0.394+1×1.131+2×0.351+3×(-0.150)+1×1.461+1×(-0.742)

[0042] =4.16

Embodiment 3

[0044] The logK of 1,2,4,7-tetrachloronaphthalene (25°C) OA The experimentally determined value is 8.13. The prediction steps using the group contribution method are as follows: logK OA =0.877+2×C025+4×C026+4×H047+4×Cl089

[0045] =0.877+2×0.785+4×1.214+4×0.351+4×(-0.146)

[0046] =8.12

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The invention discloses a method for fast predicting organic pollutant n-caprylic alcohol / air distribution coefficient based on molecular structure, belonging to the technical field of quantifying structure / active relationship (QSAR) facing to the environmental risk evaluation. The method is characterized of comprising the steps of: adopting the molecular structure of atomic center fragment characterization compound; and screening the atomic center fragment combination by means of stepwise regression and partial least-squares regression, to build a group contribution model for predicting KOA.The internal authentication and the external authentication improves that the built KOA group contribution model has stability and predicting capability, and a range and distance method and a probability density method express the application domain of the group contribution model, thereby defining the application range of the model and guaranteeing the predict accuracy. The method has the effectsand benefits of being capable of fast predicting the KOA of the high flux compound, obtaining the KOA with low cost, being helpful for obtaining the high flux KOA data, and having a significant meaning for the environment supervision and the risk evaluation of chemicals.

Description

technical field [0001] The invention belongs to the technical field of quantitative structure / activity relationship (QSAR) for environmental risk assessment, and relates to a rapid prediction method for n-octanol / air partition coefficient. Background technique [0002] n-octanol / air partition coefficient (K OA ) is a key parameter to characterize the separation behavior of pollutants between the environmental organic phase and the air phase and to evaluate the long-distance migration and bioaccumulation of pollutants. K OA It is defined as the ratio of the concentration of the compound in the n-octanol phase and the air phase when the distribution equilibrium is reached at a certain temperature. Numerous studies have shown that K OA It can be used to characterize the distribution behavior of pollutants between the atmosphere and atmospheric particles, atmosphere and soil, atmosphere and terrestrial plants, indoor air and dust, atmosphere and human blood, and even atmosphe...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00G06F19/16
Inventor 李雪花乔显亮陈景文
Owner DALIAN UNIV OF TECH
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Patsnap Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Patsnap Eureka Blog
Learn More
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com