Citation: Long JIAO, Bin LEI, Le QU, Rui LI, Chun-Hua YAN, Hong LI. Consensus Hologram QSAR Model Studying on the Aqueous Hydroxyl Radical Oxidation Reaction Rate Constants of Organic Micropollutants[J]. Chinese Journal of Structural Chemistry, ;2021, 40(8): 985-993. doi: 10.14102/j.cnki.0254–5861.2011–3083 shu

Consensus Hologram QSAR Model Studying on the Aqueous Hydroxyl Radical Oxidation Reaction Rate Constants of Organic Micropollutants

Long JIAO ^a,, ,
Bin LEI ^a ,
Le QU ^b ,
Rui LI ^{b, c} ,
Chun-Hua YAN ^a ,
Hong LI ^a

a.
College of Chemistry and Chemical Engineering, Xi' an Shiyou University, Xi' an 710065, China
b.
Shaanxi Cooperative Innovation Center of Unconventional Oil and Gas Exploration and Development, Xi'an Shiyou University, Xi' an 710065, China
c.
College of Petroleum Engineering, Xi' an Shiyou University, Xi' an 710065, China

Corresponding author: Long JIAO, mop@xsyu.edu.cn
Received Date: 30 December 2020
Accepted Date: 20 May 2021

Fund Project: the National Natural Science Foundation of China 21775118Shaanxi Natural Science Basic Research Project 2018JM2018Youth Innovation Team of Shaanxi Universities 2019.21Young Outstanding Talent Support Program of Shaanxi Universities, Xi'an Shiyou University Youth Research and Innovation Team Construction Plan 2019QNKYCXTD17Xi'an Shiyou University Graduate Innovation and Practice Ability Training Project YCS19211016

Figures(2)

The combination of hologram quantitative structure-activity relationship (HQSAR) and consensus modeling was employed to study the quantitative structure-property relationship (QSPR) model for calculating the aqueous hydroxyl radical oxidation reaction rate constants (k_OH) of organic micropollutants (OMPs). Firstly, individual HQSAR model were established by using standard HQSAR method. The optimal individual HQSAR model was obtained while setting the parameter of fragment distinction and fragment size to "B" and "3~6" respectively. Secondly, consensus HQSAR model was established by building the regression model between the k_OH and the hologram descriptors with consensus partial least-squares (cPLS) approach. The obtained individual and consensus HQSAR model were validated with a randomly selected external test set. The result of external test set validation demonstrates that both individual and consensus HQSAR model are available for predicting the k_OH of OMPs. Compared with the optimal individual HQSAR model, the established consensus HQSAR model shows higher prediction accuracy and robustness. It is shown that the combination of HQSAR and consensus modeling is a practicable and promising method for studying and predicting the k_OH of OMPs.
- QSPR,
- hologram QSAR,
- consensus modeling,
- organic micropollutants,
- hydroxyl radical,
- rate constant
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