Method, device and medium for physico-chemical property test reduction optimization of chemicals based on sensitivity analysis

Abstract

The present application relates to a kind of based on sensitivity analysis chemical substance physicochemical property test reduction optimization method, equipment, medium, wherein optimization method includes: identifying the physicochemical property parameter that needs to be acquired in chemical substance environmental risk assessment model, and the physicochemical property parameter is initialized;Chemical substance environmental risk assessment model is constructed;The sensitivity analysis is carried out to the physicochemical property parameter, to determine the parameter that is little to the evaluation result Influence;Verify and filter out the parameter that is not significant to environmental risk assessment result, using predicted value or the value of similar substance instead of actual test.Compared with prior art, the present application realizes the reduction of unimportant parameter, improves test efficiency;Simple and easy to use, easy to start, can be used in the test mode optimization in environmental safety and other disciplines.

Description

Technical Field

[0001] This invention relates to a method for reducing the amount of chemical substances tested for physicochemical properties, and more particularly to a method, equipment, and medium for reducing the amount of chemical substances tested for physicochemical properties based on sensitivity analysis. Background Technology

[0002] In environmental risk assessments of new chemical substances and chemical pollutants, it is necessary to obtain the physicochemical properties of the substances through experiments, such as vapor pressure, water solubility, octanol / water partition coefficient, and organic carbon / water partition coefficient. These parameters are usually obtained primarily through standard testing methods. However, some testing methods require long cycles and are inefficient in data acquisition, impacting subsequent production and research work.

[0003] On the other hand, in environmental risk assessment and other related work, the current method requires obtaining prescribed basic physicochemical parameters through standardized testing methods for all substances, and then using these parameters as the basis for environmental risk calculations. Environmental risk assessment uses many formulas and algorithms, and the models are complex. There is currently no simple method to determine the impact of physicochemical parameter values ​​on the conclusions of environmental risk assessment. Therefore, the current environmental management approach prioritizes obtaining all prescribed physicochemical parameters through testing. However, the conclusions of risk assessment are not affected by all the physicochemical properties of chemical substances. For some parameters with a small impact on the results, different values ​​may have the same effect, i.e., there is a phenomenon of "different parameters having the same effect." For such parameters, typical values, predicted values, etc., can be used to replace test values, thereby optimizing testing items and reducing some unimportant tests.

[0004] Currently, there is a lack of a method to determine the impact of parameter values ​​on risk assessment results, thereby filtering out unimportant parameters. Summary of the Invention

[0005] The purpose of this invention is to overcome the shortcomings of the existing technology by providing a method, equipment, and medium for reducing the amount of chemical substances tested based on sensitivity analysis, thereby reducing the amount of unimportant parameters and improving test efficiency. It is simple to use and easy to learn, and can be used for test mode optimization in disciplines such as environmental safety.

[0006] The objective of this invention can be achieved through the following technical solutions:

[0007] The first aspect of this invention provides a method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis, comprising the following steps:

[0008] S1: Identify the physicochemical property parameters that need to be obtained in the chemical substance environmental risk assessment model, and initialize the physicochemical property parameters;

[0009] S2: Construct an environmental risk assessment model for chemical substances based on the physicochemical properties parameters initialized in S1;

[0010] S3: Perform sensitivity analysis on the physicochemical properties to determine the parameters that have little impact on the evaluation results;

[0011] S4: Verify and screen parameters that do not significantly affect the environmental risk assessment results, allowing the use of predicted values ​​or values ​​of similar substances instead of actual tests.

[0012] Furthermore, in S1, the initialization method is to take a typical value or a predicted value.

[0013] Furthermore, in S2, an environmental risk assessment model for chemical substances is written using the R or Julia programming language.

[0014] Furthermore, in S2, the specific construction process of the chemical substance environmental risk assessment model includes:

[0015] S2-1: Define the assessment objectives, including the environmental behavior and impacts of the chemical substances to be simulated;

[0016] S2-2: Design the model framework and select appropriate mathematical and computational methods to simulate the environmental behavior of chemical substances;

[0017] S2-3: Develop model algorithms and implement the model framework using a programming language, including dynamic simulation components and parameter input modules. The dynamic simulation components are used to simulate the emission, migration, transformation and accumulation processes of chemical substances in time and space, and the parameter input modules are used to input the physicochemical property parameters of chemical substances.

[0018] Furthermore, in S3, the specific process is as follows: select a floating range for the physicochemical property parameters in S1, select a distribution function that takes values ​​within the floating range, and use a global sensitivity analysis method to perform parameter sensitivity analysis on the chemical substance environmental risk assessment model constructed in S2.

[0019] Furthermore, in S3, the process of the global sensitivity analysis includes:

[0020] a. Determine the model input parameter set, including all relevant physicochemical property parameters of chemical substances;

[0021] b. Define a range of variation for each input parameter, based on the actual variability of the parameter or expert judgment;

[0022] c. Select a global sensitivity analysis method;

[0023] d. Generate parameter combinations to ensure coverage of all parameter variation ranges and that the generated parameter combinations meet the requirements of the selected sensitivity analysis method;

[0024] e. Run the environmental risk assessment model for each set of parameters and obtain the model output results;

[0025] f. Analyze the variability of the model output and calculate the sensitivity index for each input parameter.

[0026] Furthermore, the global sensitivity analysis method includes one of the following: Sobol method, Morris method, eFAST method, and Regression.

[0027] Furthermore, in S4, the specific process includes:

[0028] Based on the sensitivity analysis results, parameters with sensitivity equal to the preset threshold are selected. The selected parameters are then used to calculate environmental risk assessment models with different values ​​within the preset range to verify the sensitivity analysis results. Based on the verification results, parameters with less impact on the environmental risk assessment results are determined, and predicted values ​​or values ​​of similar substances are allowed to be used instead of actual tests.

[0029] A second aspect of the present invention provides an electronic device, including a memory and a processor, wherein the processor is configured to execute a program in the memory to implement the above-described method for reducing and optimizing the testing of the physicochemical properties of chemical substances based on sensitivity analysis.

[0030] A third aspect of the present invention provides a storage medium containing computer-executable instructions, which, when executed by a computer processor, are used to perform the above-described method for optimizing the reduction of chemical substance physicochemical properties based on sensitivity analysis.

[0031] Compared with the prior art, the present invention has the following technical advantages:

[0032] 1) This invention applies the model parameter sensitivity analysis method to the optimization of chemical substance physicochemical parameter testing schemes, which can reduce unnecessary testing and improve the efficiency of environmental risk assessment;

[0033] 2) This invention is simple and easy to use, and can be applied to the optimization of experimental modes in disciplines such as environmental safety;

[0034] 3) This invention relates to a simple program with low requirements for computer hardware and strong practicality. Attached Figure Description

[0035] Figure 1 This is a flowchart illustrating the optimization method for testing the physicochemical properties of chemical substances based on sensitivity analysis in this invention.

[0036] Figure 2 The results of parameter sensitivity analysis of sulfamethazine concentration in soil are shown in the examples. Detailed Implementation

[0037] The present invention will now be described in detail with reference to the accompanying drawings and specific embodiments. Component models, material names, connection structures, control methods, algorithms, and other features not explicitly described in this technical solution are considered common technical features disclosed in the prior art.

[0038] Example 1

[0039] Overall, the method for optimizing the physicochemical property testing scheme of chemical substances based on sensitivity analysis in this invention includes the following steps:

[0040] 1) Step 1: Identify the physicochemical property parameters that need to be obtained in the chemical substance environmental risk assessment model, and initialize these parameters with typical values, predicted values, etc.

[0041] 2) Step Two: Use programming languages ​​such as R and Julia to write an environmental risk assessment model for chemical substances;

[0042] 3) Step 3: Select a certain and reasonable range of fluctuation for the physicochemical property parameters in Step 1, select the distribution function of the values ​​within this range, and use the global sensitivity analysis method to perform parameter sensitivity analysis on the model in Step 2.

[0043] 4) Step four: Based on the sensitivity analysis results, screen out the parameters with lower sensitivity, and use different values ​​of these parameters within a certain and reasonable range to calculate the environmental risk assessment model and verify the sensitivity analysis results; based on the verification results, determine the parameters that have less impact on the environmental risk assessment results.

[0044] Sensitivity analysis specifically includes:

[0045] a. Determine the model input parameter set, including all relevant physicochemical property parameters of chemical substances;

[0046] b. Define a range of variation for each input parameter, based on the actual variability of the parameter or expert judgment;

[0047] c. Select a global sensitivity analysis method;

[0048] d. Generate parameter combinations to ensure coverage of all parameter variation ranges and that the generated parameter combinations meet the requirements of the selected sensitivity analysis method;

[0049] e. Run the environmental risk assessment model for each set of parameters and obtain the model output results;

[0050] f. Analyze the variability of the model output and calculate the sensitivity index for each input parameter.

[0051] In specific implementation, the global sensitivity analysis method includes one of the following: Sobol method, Morris method, eFAST method, and Regression.

[0052] In practice, a sensitivity analysis is performed to assess the impact of the physicochemical properties initialized in step a on the output of the environmental risk assessment model. Then, based on the results of the global sensitivity analysis, parameters with sensitivity indices below a predetermined threshold are identified and selected. For the identified parameters, a series of computational experiments of the environmental risk assessment model are designed and implemented, wherein each parameter takes values ​​within a preset reasonable range of variation to verify the accuracy of the sensitivity analysis. Based on the results of the computational experiments, a set of parameters that have no significant impact on the output of the environmental risk assessment model is finally determined. Parameters in this set can be replaced by predicted values ​​or parameter values ​​of similar substances.

[0053] This embodiment also proposes an optimized device for testing the physicochemical properties of chemical substances based on sensitivity analysis. This device includes a processor and a memory, coupled together. The memory stores program instructions, and when these instructions are executed by the processor, the aforementioned task management method is implemented. The processor can be a general-purpose processor, including a Central Processing Unit (CPU), a Network Processor (NP), etc.; it can also be a Digital Signal Processor (DSP), an Application Specific Integrated Circuit (ASIC), a Field-Programmable Gate Array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, or discrete hardware components. The memory may include Random Access Memory (RAM) and may also include Non-Volatile Memory, such as at least one disk storage device. The memory can be internal memory of the Random Access Memory (RAM) type. The processor and memory can be integrated into one or more independent circuits or hardware, such as an Application Specific Integrated Circuit (ASIC). It should be noted that when the computer program in the aforementioned memory is implemented as a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention, or the part that contributes to the prior art, or a part of the technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to cause a computer device (which may be a personal computer, electronic device, or network device, etc.) to execute all or part of the steps of the methods of the various embodiments of the present invention.

[0054] This embodiment also proposes a computer-readable storage medium storing computer instructions for instructing a computer to execute the aforementioned optimization method for testing the physicochemical properties of chemical substances based on sensitivity analysis. The storage medium can be an electronic medium, magnetic medium, optical medium, electromagnetic medium, infrared medium, or a semiconductor system or propagation medium. The storage medium may also include semiconductor or solid-state memory, magnetic tape, removable computer disk, random access memory (RAM), read-only memory (ROM), hard disk, and optical disc. Optical discs may include optical disc-read-only memory (CD-ROM), optical disc-read / write (CD-RW), and DVD.

[0055] Application Example 1

[0056] An optimized method for testing the physicochemical properties of the antibiotic sulfamethazine in the environmental risk assessment is proposed. A flowchart is shown below. Figure 1 As shown in the figure, the environmental risk assessment model uses the widely used and universal environmental exposure concentration (PEC) prediction model EQC model and the environmental risk characterization ratio method to determine the environmental risk of chemical substances.

[0057] Step 1: The physicochemical parameters of the chemical substances required for the EQC model include melting point, water solubility, vapor pressure, molecular weight, and the logarithm of the n-octanol-water partition coefficient (lgK). OW By searching the literature, the initial values ​​of these parameters were obtained as follows: 236℃, 211.8 mg / L, and 6.28 × 10⁻⁶. -7 Pa, 265.3, 0.14. Analysis of the literature revealed that these values ​​were not obtained using the latest detection methods, and the data contain a certain degree of uncertainty. Therefore, to conduct an accurate environmental risk assessment of this substance, it is necessary to conduct experiments using the latest detection methods to obtain the data.

[0058] Step 2: Write the EQC dynamic model using R language. The emission of sulfamethazine is set to be emitted only into water, and the emission function is shown in equation (1).

[0059]

[0060] Where E is the emission rate, kg / d; C is a constant related to the maximum emission rate, taken as C = 1000 kg / d; t max To determine the time to reach the maximum emission rate, let t be the time. max =10d; t is time, d; A is a constant related to the slope of the curve, taken as t <t max When A = 1.25, t > t max At time A = 3.33.

[0061] Step 3: Select the physicochemical property parameters from Step 1, choose a floating range of 90% to 110% of the values, select a uniform distribution function, and use the Sobol global sensitivity analysis method to perform parameter sensitivity analysis on the model from Step 2.

[0062] Step 4: The results of the sensitivity analysis of the concentration in the soil are shown below. Figure 2 It can be seen that the overall sensitivity index of molecular weight, vapor pressure, and water solubility exceeds 0.3, and the melting point and lgK OW The sensitivity is close to 0. Parameters with low sensitivity can be selected as melting point and lgK. OW For melting points of 100℃, 200℃, 300℃, and 400℃, respectively, lgK... OW Environmental risk assessment models were used to calculate values ​​of -2, 0, 2, and 4 to verify the sensitivity analysis results. The soil concentrations at different values ​​are shown in Table 1. In Table 1, the difference between the maximum and minimum values ​​is 34%. Literature review was conducted to determine the LC50 of sulfadiazine compounds on earthworms. 50 The values ​​range from 4.68 to 13.32 g / kg, and the data in Table 1 are much lower than this. Based on the Environmental Risk Characterization Ratio (RCR), the melting point and lgK... OW The value of has little impact on the RCR value of the soil environment. Within the range of Table 1, the RCR of the soil environment is << 1, meaning no unreasonable environmental risk was found from the chemical substances. Therefore, for the soil environment, melting point and lgK OW The value of has little impact on the environmental risk assessment results, so melting point and lgK can be omitted. OW For testing, predicted values ​​or values ​​for similar substances can be used.

[0063] Table 1 Melting point and lgK OW Predicted soil concentrations (at 720 h, in g / kg) for different values.

[0064]

[0065] The above description of the embodiments is provided to enable those skilled in the art to understand and use the invention. It will be apparent to those skilled in the art that various modifications can be made to these embodiments, and the general principles described herein can be applied to other embodiments without inventive effort. Therefore, the present invention is not limited to the above embodiments, and any improvements and modifications made by those skilled in the art based on the disclosure of the present invention without departing from the scope of the invention should be within the protection scope of the present invention.

Claims

1. A method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis, characterized in that, Includes the following steps: S1: Identify the physicochemical property parameters that need to be obtained in the chemical substance environmental risk assessment model, and initialize the physicochemical property parameters; S2: Construct an environmental risk assessment model for chemical substances based on the physicochemical properties parameters initialized in S1; S3: Perform sensitivity analysis on the physicochemical properties to determine the parameters that have little impact on the evaluation results; S4: Verify and screen out parameters that do not significantly affect the environmental risk assessment results, and use predicted values ​​or values ​​of similar substances instead of actual tests; In S4, the specific process includes: Based on the sensitivity analysis results, parameters with sensitivity equal to the preset threshold are selected. The selected parameters are then used to calculate environmental risk assessment models with different values ​​within the preset range to verify the sensitivity analysis results. Based on the verification results, parameters with less impact on the environmental risk assessment results are determined, and predicted values ​​or values ​​of similar substances are allowed to be used instead of actual tests.

2. The method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis according to claim 1, characterized in that, In S1, the initialization method is to take typical values ​​or predicted values.

3. The method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis according to claim 1, characterized in that, In S2, use the R or Julia programming language to write environmental risk assessment models for chemical substances.

4. The method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis according to claim 1, characterized in that, In S2, the specific construction process of the chemical substance environmental risk assessment model includes: S2-1: Define the assessment objectives, including the environmental behavior and impacts of the chemical substances to be simulated; S2-2: Design the model framework and select appropriate mathematical and computational methods to simulate the environmental behavior of chemical substances; S2-3: Develop model algorithms and implement the model framework using a programming language, including dynamic simulation components and parameter input modules. The dynamic simulation components are used to simulate the emission, migration, transformation and accumulation processes of chemical substances in time and space, and the parameter input modules are used to input the physicochemical property parameters of chemical substances.

5. The method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis according to claim 1, characterized in that, In S3, the specific process is as follows: select a floating range for the physicochemical property parameters in S1, select a distribution function that takes values ​​within the floating range, and use a global sensitivity analysis method to perform parameter sensitivity analysis on the chemical substance environmental risk assessment model constructed in S2.

6. The method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis according to claim 5, characterized in that, In S3, the process of global sensitivity analysis includes: a. Determine the model input parameter set, including all relevant physicochemical property parameters of chemical substances; b. Define a range of variation for each input parameter, based on the actual variability of the parameter or expert judgment; c. Select a global sensitivity analysis method; d. Generate parameter combinations that cover the range of variation for all parameters and that the generated parameter combinations meet the requirements of the selected sensitivity analysis method; e. Run the environmental risk assessment model for each set of parameters and obtain the model output results; f. Analyze the variability of the model output and calculate the sensitivity index for each input parameter.

7. The method for optimizing the reduction of chemical substance physicochemical property testing based on sensitivity analysis according to claim 6, characterized in that, The global sensitivity analysis method includes one of the following: Sobol method, Morris method, eFAST method, and Regression.

8. An electronic device, comprising a memory and a processor, characterized in that, The processor is used to execute the program in the memory to implement the method for reducing the amount of chemical substance tested based on sensitivity analysis as described in any one of claims 1 to 7.

9. A storage medium containing computer-executable instructions, characterized in that, When executed by a computer processor, the storage medium of the computer-executable instructions is used to perform the method for reducing the amount of chemical substance tested based on sensitivity analysis as described in any one of claims 1 to 7.

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