Method for forecasting acute toxicity of organic compounds by building quantitative structure-activity relationship model with quantum chemistry method

A quantitative structure-activity relationship, organic compound technology, applied in chemical property prediction, instrumentation, calculation, etc., can solve problems such as time lag, and achieve important social and economic value.

Inactive Publication Date: 2014-03-19
SHANDONG UNIV
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  • Abstract
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  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Therefore, it is impossible to accumulate data and carry out ecological risk assessment only by experiments, and it will always lag behind in time

Method used

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  • Method for forecasting acute toxicity of organic compounds by building quantitative structure-activity relationship model with quantum chemistry method
  • Method for forecasting acute toxicity of organic compounds by building quantitative structure-activity relationship model with quantum chemistry method
  • Method for forecasting acute toxicity of organic compounds by building quantitative structure-activity relationship model with quantum chemistry method

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0024] Example 1: Constructing a predictive model of the acute toxicity of aniline derivatives to black-headed minnows by means of quantum chemistry.

[0025] The acute toxicity data LC50 of 50 aniline derivatives to black-headed minnows was obtained from the QSAR toolbox, and every five substances were selected as the verification set data after being arranged according to their toxicity. as a training set.

[0026] Using the quantum chemistry software Gaussian, select the molecular volume MV, relative molecular mass MW, and the highest molecular orbital energy E HOMO , the lowest unoccupied orbital energy E LUMO, frontier orbital energy level difference ΔE, molecular dipole moment μ, molecular solvation energy E sol , the electron energy E of the molecule T , the most positive atomic net charge Q+ of the molecule, the most negative atomic net charge Q- of the molecule, and the most positive hydrogen atom net charge Q of the molecule H More than a dozen quantum chemical p...

Embodiment 2

[0032] Example 2: Constructing a predictive model of the acute toxicity of halogenated benzene derivatives to Daphnia magna by means of quantum chemistry.

[0033] The acute toxicity data LC50 of 40 halogenated benzene derivatives to Daphnia magna was obtained from the QSAR toolbox, and every five substances were selected as the verification set data after being arranged according to their toxicity. Toxicity as the training set.

[0034] (Variable selection and judgment criteria are the same as Example 1)

[0035] The fitting formula is: lnLC50=-1.180logp+5.529

[0036] (R 2 =0.730, F=75.883, Q 2 ext =0.839, n=32)

[0037] (Accompanying drawing is similar to embodiment 1).

Embodiment 3

[0038] Example 3: Construction of a predictive model for the acute toxicity of organophosphorus pesticides to green algae by means of quantum chemistry.

[0039] The acute toxicity data LC50 of 40 organophosphorus pesticides to green algae was obtained from the QSAR toolbox, and every five substances were selected as the verification set data after being arranged according to their toxicity. Training set. (Variable selection and judgment criteria are the same as Example 1)

[0040] The fitting formula is: lnEC50=-1.886log p+0.027MV+2.64

[0041] (R 2 =0.805,F=53.537,Q 2ex t=0.706,n=32)

[0042] (The accompanying drawing is similar to Example 1).

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Abstract

The invention discloses a method for forecasting the acute toxicity of organic compounds by building a quantitative structure-activity relationship model with a quantum chemistry method. The method fully geometrically optimizes compound structures by using a Gaussian procedure so as to obtain quantum chemistry parameters including molecular volume, relative molecular mass, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gaps of frontier molecular orbital, dipole moment, solvation energy, electron energy and the like; using the quantum chemistry parameters and a hydrophobicity parameter as structural descriptors; in combination with toxicity data, quantitative relationship equations between various structural descriptors and toxicity are established according to a written procedure based on partial least square stepwise linear regression to obtain the multiple correlation coefficient, F-test value and sum of squared residuals, and then the model is verified so as to guarantee the external predictive ability. Therefore, the method can quickly and effectively forecast the toxicity of organic compounds to be studied, and provide necessary basic data for risk assessment and supervision of chemicals.

Description

technical field [0001] The invention relates to a method for predicting the acute toxicity of organic compounds by constructing a quantitative structure-activity relationship model through a quantum chemical method, and belongs to the field of ecological risk assessment testing strategies. Background technique [0002] Quantitative structure-activity correlation (QSAR), originally as a research branch of quantitative drug design, was developed to meet the needs of rational design of biologically active molecules. The so-called quantitative structure-activity relationship is to quantitatively describe and study the relationship between the structure and activity of organic matter. Quantitative structure-activity relationship analysis refers to the use of theoretical calculations and various statistical analysis tools to study the quantitative relationship between the same series of compounds (including two-dimensional molecular structure, three-dimensional molecular structure...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C20/30
Inventor 张庆竹吴秀超孙孝敏
Owner SHANDONG UNIV
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