Method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing QSAR model

Abstract

The invention discloses a method for predicting toxicity of chemicals taking zebra fish embryos as receptors by establishing a QSAR model. On the basis of a known compound molecular structure, the half lethal concentration of the compound taking zebra fish embryos as receptors can be quickly and efficiently predicted only by calculating molecular descriptors with structural characteristics and applying the constructed QSAR model, and the method is simple, quick, low in cost and capable of saving manpower, material resources and financial resources required by experimental testing. According tothe method, modeling is carried out according to the construction of the QSAR model and the use guide rule of the economic cooperation and development organization, and a simple and transparent multiple linear regression analysis method is applied, so the method is easy to understand and apply; the method has a clear application domain and good fitting ability, robustness and prediction ability,can effectively predict the median lethal concentration of the compound in the application domain by taking zebra fish embryos as receptors, provides necessary basic data for ecological risk evaluation and management of the compound, and has important significance.

Description

technical field [0001] The invention relates to a method for predicting the toxicity of chemicals with zebrafish embryos as receptors by establishing a QSAR model, and belongs to the technical field of ecological risk assessment testing strategies. Background technique [0002] The lethal concentration of a chemical refers to the concentration required to cause the death of half of the animals, using LC 50 express. Commonly used to express the magnitude of acute toxicity. The greater the acute toxicity of a chemical, the LC 50 The smaller the value. Toxicity information of chemicals to aquatic organisms is one of the key indicators for chemical risk assessment and priority pollutant screening. The fish embryo toxicity (FET) assay in zebrafish is widely used to assess the acute toxicity of chemicals. [0003] There are a number of synthetic chemicals in everyday consumer products that can be toxic to aquatic species. The ecological risk assessment of chemicals is a nece...

AI Technical Summary

Problems solved by technology

However, the blackhead minnow is larger in size and less sensitive to chemicals, and its experiments are easily affected by the breeding season, and the quality of toxicity data fluctuates greatly

Therefore, models constructed with large fish as receptors may be less effective in predicting less toxic compounds

Second, current models using zebrafish embryo data only target compounds with similar toxicity

But there are no studies modeling large-scale toxicity data

Third, the model mechanism is not transparent enough

However, the model mechanism of these methods is not transparent enough to present the relationship between the toxicity of chemicals and descriptors in a clear mathematical expression, and it is difficult to explain the mechanism of the model, so it is not suitable for acceptance and promotion

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