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A Method for Predicting the Rate Constant of the Reaction of Organic Compounds with Hydroxyl in the Atmosphere Using Quantitative Structure-Activity Relationship Model

A technique for quantifying structure-activity relationships and reaction rate constants, applied in electrical digital data processing, special data processing applications, instruments, etc.

Active Publication Date: 2016-08-24
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The hydroxyl reaction rate constant QSAR model established in the above research has a wide range of applications and good predictive performance, but it can only predict room temperature (i.e. 25 0 C) k under OH

Method used

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  • A Method for Predicting the Rate Constant of the Reaction of Organic Compounds with Hydroxyl in the Atmosphere Using Quantitative Structure-Activity Relationship Model
  • A Method for Predicting the Rate Constant of the Reaction of Organic Compounds with Hydroxyl in the Atmosphere Using Quantitative Structure-Activity Relationship Model
  • A Method for Predicting the Rate Constant of the Reaction of Organic Compounds with Hydroxyl in the Atmosphere Using Quantitative Structure-Activity Relationship Model

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0039] Given a compound butyl methacrylate, to predict its logk at 287K, 294K, 298K, 303K and 313K OH value. First, according to the structural information of butyl methacrylate, after using Gaussian09 software to optimize its structure, E can be calculated. HOMO The value is -0.2752, X% is calculated by Draogon6.0 software, the values ​​of Mor29u, NdsCH, GATS1e, X3A, SdsCH, BIC1, RDF015m, SpMin8_Bh(p), nR=Cp, NssssC and F02[F-Br] are respectively 0, -0.84, 0, 0.708, 0.267, 0, 0.565, 5.99, 0, 1, 0 and 0. Then according to formula (4), the Euclidean distance of the feature vector is 0.5316 (OH The predicted values ​​at T=287K, 294K, 298K, 303K and 313K are -10.48, -10.47, -10.46, -10.45 and -10.43. Instead of logk at T=287K, 294K, 298K, 303K and 313K OH The experimental data -10.12, -10.16, -10.18, -10.20 and -10.25 are fitted, and the correlation coefficient R between the two is obtained 2 =0.986, the predicted value is in good agreement with the experimental data.

Embodiment 2

[0041]Given a compound 2,3-dimethylbutane with a large amount of experimental data, it is predicted that it is logk at 1082K, 1107K, 1144K, 1156K, 1161K, 1183K, 1206K, 1231K, 1247K, 1249K and 1292K OH value and compared with the experimental value. According to the structural information of 2,3-dimethylbutane, after using Gaussian09 software to optimize its structure, the E HOMO The value is -0.30974, calculated by Draogon6.0 software X%, Mor29u, NdsCH, GATS1e, X3A, SdsCH, BIC1, RDF015m, SpMin8_Bh(p), nR=Cp, NssssC and F02[F-Br] are respectively 0, -0.868, 0, 1.667, 0.333, 0, 0.272, 4.225, 0, 0, 0, 0. Then according to the formula (4), the Euclidean distance of the feature vector is 0.4967 (OH At 298K, 843K, 869K, 872K, 887K, 893K, 937K, 938K, 951K, 977K, 1009K, 1038K, 1039K, 1043K, 1082K, 1107K, 1144K, 1156K, 1161K, 1183K, 1206K, 1231K, 2949K logk at temperature OH Predicted values ​​are -11.11, -10.74, -10.74, -10.74, -10.73, -10.73, -10.72, -10.72, -10.72, -10.72, -10.7...

Embodiment 3

[0043] Given a compound p-xylene, predict its logk at T=298K OH And compared with the experimental value. According to the structural information of 2,3-dimethylbutane, after using Gaussian09 software to optimize its structure, the E HOMO The value is -0.23683, AMW, NdsCH, Mor14i, nR=Cp, nP, nRCHO, X%, SpMaxA_AEA(dm), C-020, nCbH, CATS2D_03_D calculated by Draogon6.0 software are 5.899, 0, 0.533, 0 respectively , 0, 0, 0, 0.34, 0, 4, 0. Then according to the formula (4), the Euclidean distance of the feature vector is 0.3876 (OH The predicted value of -10.78,. Instead of logk at T=298K OH Experimental data -10.86 contrast, the difference is 0.08. The predicted value is very close to the experimental value, indicating that its predictability is good.

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Abstract

The invention discloses a model method for predicting reaction rate constant (kOH) of organic matter in atmosphere and hydroxyl. On the basic of obtaining a compound molecular structure, through a multiple linear regression method, a kOH model with 298K and temperature adherence is built, and a kOH value of organic compounds under 298K or other temperature can be predicted rapidly and efficiently; the goodness of fit, robustness and prediction capacity of the model are represented according to the guide rule, about the building and verification of the QSAR model, of the OECD. The application area of the model is definite, and compounds of nearly 900 different kinds are included; the prediction model is simple and is programmed easily, and significance data support can be provided for evaluation of environment durability of organic chemicals.

Description

technical field [0001] The invention relates to a method for predicting the reaction rate constant of organic matter and hydroxyl in the atmosphere by establishing a quantitative structure-activity relationship model (QSAR), and belongs to the field of ecological risk assessment test strategies. Background technique [0002] Reaction with hydroxyl radicals (·OH) in the atmosphere is one of the important ways to remove organic compounds in the atmosphere. The reaction rate constant (k OH ) is a parameter that characterizes the strength and ability of organic compounds to react with OH. The larger the value, the stronger the ability of organic compounds to react with OH, and the easier the compound can be removed by reacting with OH. Therefore, k OH It is often used to assess the environmental persistence of chemicals and is a basic data for ecological risk assessment of chemicals. [0003] k OH It can be directly measured by laser flash photolysis, discharge current techn...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/00
Inventor 李雪花李超乔显亮陈景文
Owner DALIAN UNIV OF TECH
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