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 hydro...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 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 kOH 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 kOH 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 kOH of OMPs.展开更多
基金supported by the National Natural Science Foundation of China(No.21775118)Shaanxi Natural Science Basic Research Project(No.2018JM2018)+2 种基金Youth Innovation Team of Shaanxi Universities(No.2019.21)Young Outstanding Talent Support Program of Shaanxi UniversitiesXi’an Shiyou University Youth Research and Innovation Team Construction Plan(No.2019QNKYCXTD17),and Xi’an Shiyou University Graduate Innovation and Practice Ability Training Project(No.YCS19211016)。
文摘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 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 kOH 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 kOH 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 kOH of OMPs.
