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

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...

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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

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