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Method for predicting PDMS film-water partition coefficient of an organic compound

A technology of partition coefficient and organic matter, which is applied in the field of prediction of PDMS membrane-water partition coefficient, can solve the problems of single type of compound, narrow application field, single research substance, etc., achieve good fit, reduce experimental cost, and obtain high-efficiency Effect

Pending Publication Date: 2020-10-13
YANGZHOU UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The literature "Int.J.Environ.Sci.Te., 2018, 15(10), 2141-2150." collected 63 alkanes and aromatic compounds, and used multiple linear regression analysis to establish a QSAR model, although it has a high R 2 , but the research substance is single, the application domain is limited, and no other verification parameters are provided
[0005] In general, most of the compounds in the models built in the existing research are relatively single, with narrow application domains and lack of necessary model characterization parameters.

Method used

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  • Method for predicting PDMS film-water partition coefficient of an organic compound
  • Method for predicting PDMS film-water partition coefficient of an organic compound

Examples

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Effect test

Embodiment 1

[0049] Given a compound iodobenzene predict its log K PDMS-w value. First, the molecular structure of iodobenzene was optimized according to the MM2 molecular mechanics method, and then based on the optimized molecular structure, the values ​​of its four molecular descriptors BLTD48, Hy, SpMaxA_B(s) and SpMaxA_AEA(dm) were calculated using alvaDesc 1.0.0 software. They are -4.369, -0.802, 0.641 and 0.398, respectively. Obtain the h of this substance according to calculation formula (2) i The value is 0.0105PDMS-w The predicted value is 2.72, the experimental value is 2.73, and the predicted value is very close to the experimental value.

Embodiment 2

[0051] Given a compound hexachlorobenzene predict its log K PDMS-w value. Firstly, the molecular structure of hexachlorobenzene was optimized according to the MM2 molecular mechanics method, and then based on the optimized molecular structure, the values ​​of its four molecular descriptors BLTD48, Hy, SpMaxA_B(s) and SpMaxA_AEA(dm) were calculated using alvaDesc 1.0.0 software. They are -6.266, -0.484, 0.435 and 0.316, respectively. Obtain the h of this substance according to calculation formula (2) i The value is 0.0071PDMS-w The predicted value is 4.84, the experimental value is 4.86, and the predicted value is very close to the experimental value.

Embodiment 3

[0053] Given a compound 3-methylpentane predict its log K PDMS-w value. Firstly, the molecular structure of 3-methylpentane was optimized according to the MM2 molecular mechanics method, and then based on the optimized molecular structure, its four molecular descriptors BLTD48, Hy, SpMaxA_B(s) and SpMaxA_AEA(dm) were calculated using alvaDesc 1.0.0 software The values ​​are -4.660, -0.921, 0.599 and 0.461, respectively. Obtain the h of this substance according to calculation formula (2) i The value is 0.0136PDMS-w The predicted value is 3.49, the experimental value is 3.51, and the predicted value is very close to the experimental value.

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Abstract

The invention discloses a method for predicting the PDMS film-water partition coefficient of an organic compound, which calculates a molecular descriptor through the molecular structure of an existingcompound, constructs a quantitative structure-property relationship model (QSPR) by adopting step-by-step multiple linear regression analysis and can quickly and efficiently predict the KPDMS-w valueof the organic compound. The method is simple and rapid, has low cost, and can save manpower, material resources and financial resources required by experimental tests. The method follows the construction and verification guide rules of the Organization for Economic Co-operation and Development (OECD) about the QSPR model and aims to improve the prediction accuracy, and a transparent algorithm adopted is transparent and is convenient for mechanism explanation. The model has good goodness of fit, robustness and prediction capability and has a definite application domain, contains 347 differentcompounds, and can effectively predict the PDMS film-water partition coefficient of the organic compound in the application domain. The method fills the blank of data of other compounds, provides necessary fundamental data for monitoring environmental compounds and applying a passive sampler, and has great significance.

Description

technical field [0001] The invention relates to a method for predicting a PDMS membrane-water partition coefficient, in particular to a method for predicting an organic PDMS membrane-water partition coefficient. Background technique [0002] Membrane passive sampling technology is currently widely used to measure the free dissolved concentration of organic compounds and assess the environmental exposure risk of organic compounds. PDMS (polydimethylsiloxane) membrane has become one of the most widely used passive sampling materials due to its good thermal stability and high affinity for hydrophobic compounds. Usually the partition coefficient of organic matter between PDMS membrane and water (K PDMS-w ) is an important parameter to evaluate the environmental behavior of compounds, and also an important index to measure the performance of passive samplers and accurately calculate the concentration of organic substances in water. Conventional experimental measurement is time-...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C10/00G16C20/70
CPCG16C20/30G16C10/00G16C20/70
Inventor 朱腾义陈文瑄程浩淼李懿吴晶
Owner YANGZHOU UNIV
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