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

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Chinese Journal of Structural Chemistry 2021年第8期40卷 985-993,967页

作者： JIAO Long LEI Bin QU Le LI Rui YAN Chun-Hua LI Hong College of Chemistry and Chemical Engineering Xi’an Shiyou UniversityXi'an 710065China Shaanxi Cooperative Innovation Center of Unconventional Oil and Gas Exploration and Development Xi’an Shiyou UniversityXi'an 710065China College of Petroleum Engineering Xi’an Shiyou UniversityXi'an 710065China

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(kOH)of organic micropollutants(OMPs).Firstly,individual HQSAR model were established by using standard HQSAR *** optimal individual HQSAR model was obtained while setting the parameter of fragment distinction and fragment size to“B”and“3~6”***,consensus HQSAR model was established by building the regression model between the kOH and the hologram descriptors with consensus partial least-squares(cPLS)*** obtained individual and consensus HQSAR model were validated with a randomly selected external test *** result of external test set validation demonstrates that both individual and consensus HQSAR model are available for predicting the kOH of *** with the optimal individual HQSAR model,the established consensus HQSAR model shows higher prediction accuracy and *** is shown that the combination of HQSAR and consensus modeling is a practicable and promising method for studying and predicting the kOH of OMPs.

关键词： QSPR hologram QSAR consensus modeling organic micropollutants hydroxyl radical rate constant

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QSAR models based on kNN Weighted Regression for Acute Aquatic Toxicity toward Daphnia Magna and Biodegradability of some Chemicals

QSAR models based on kNN Weighted Regression for Acute Aquat...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者： Meixia Liu 张雅雄 School of Chemistry and Material Science Shan'xi Normal University 山西师范大学

The aim of this work was to establish three kinds of kNN weighted regression models to predict and compare the acute aquatic toxicity toward Daphnia Magna and the bio-concentration factors of some chemicals. For acute aquatic toxicity, 201 compounds were collected, and seven molecular descriptors were selected for these compounds. For bio-concentration factors(BCF), 255 compounds with known hydrophobic parameters(Kow) were used for calibration and testing models, and six molecular descriptors were selected for these compounds. Subsequently, the models with acceptable predictive abilities were applied for consensus modeling. It is found that there is no significant difference in the best individual and consensus models by comparing the prediction results of the different external test sets. Moreover, still no significant difference was discovered in the predicted results by the three different kinds of k NN weighted regression models. And the predictive abilities of the majority of the k NN weighted regression QSAR models can be improved by the consensus modeling method.

关键词： acute aquatic toxicity biodegradability factor k nearest neighbours weighted regression consensus modeling QSAR

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