A Robust Boosting Regression Tree with Applications in Quantitative Structure−Activity Relationship Studies of Organic Compounds

2011 ◽  
Vol 51 (4) ◽  
pp. 816-828 ◽  
Author(s):  
Jian Jiao ◽  
Shi-Miao Tan ◽  
Rui-Ming Luo ◽  
Yan-Ping Zhou
Keyword(s):  
Organic Compounds ◽  
Regression Tree ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity

scholarly journals Modeling of Gas-Wall Partitioning of Organic Compounds Using a Quantitative Structure–Activity Relationship

2019 ◽  
Author(s):  
Sanghee Han ◽  
Myoseon Jang ◽  
Huanhuan Jiang
Keyword(s):  
Hydrogen Bond ◽  
Organic Compounds ◽  
Physicochemical Parameters ◽  
Polynomial Equation ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Structure Activity ◽  
The Impact

Abstract. This study streamlines modeling of the gas–wall process (GWP) of semivolatile organic compounds (SVOC) by predicting gas–wall equilibrium partitioning constant (Kw,i) and accommodation coefficient (αw,i) of SVOC(i) using a quantitative structure–activity relationship. PaDEL-Descriptor, software that calculates molecular descriptors, is employed to obtain physicochemical parameters (i.e., hydrogen bond acidity (Hd,i), hydrogen bond basicity (Ha,i), dipolarity/polarizability (Si), and polarizability (αi)) of SVOC(i). For the prediction of Kw,i, activity coefficients (γw,i) of SVOC(i) to the chamber wall are semiempirically predicted using chamber data in the form of a polynomial equation coupled with the physicochemical parameters. γw,i of various SVOCs differ in functionalities and molecular sizes ranging from 100 to 104. We conclude that the estimation of γw,i is essential to improve the prediction of Kw,i. To predict the impact of relative humidity (RH) on GWP, each coefficient in the polynomial equation for ln(Kw,i) was correlated to RH. Increasing RH enhanced GWP significantly for all polar SVOCs. For example, the predicted Kw,i of 1-heptanoic acid increased more than three times (from 0.58 to 1.96) by increasing RH from 0.4 to 0.75 due to the reduction in γw,i. The characteristic time for GWP are estimated using Kw,i and αw,i to evaluate the effect of GWP on secondary organic aerosol (SOA) mass. It might be significant in the absence of inorganic aerosol, but is insignificant in the presence of electrolytic salts, where aqueous reactions dominate SOA growth.

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