Slopes and intercepts from log-log correlations of gas/particle quotient and octanol-air partition coefficient (vapor-pressure) for semi-volatile organic compounds: II. Theoretical predictions vs. monitoring

Chemosphere ◽  
2020 ◽  
pp. 128860 ◽  
Author(s):  
Li-Na Qiao ◽  
Wan-Li Ma ◽  
Zi-Feng Zhang ◽  
Li-Yan Liu ◽  
Wei-Wei Song ◽  
...  
2019 ◽  
Vol 84 (12) ◽  
pp. 1405-1414
Author(s):  
Mounia Zine ◽  
Amel Bouakkadia ◽  
Leila Lourici ◽  
Djelloul Messadi

A theoretical model (QSPR) using multiple linear regression analysis for predicting the vapor pressure (pv) of volatile organic compounds (VOCs) has been developed. A series of 51 compounds were analyzed by multiple linear regression analysis. First, the data set was separated arbitrarily into a training set (39 chemicals) and a test set (12 chemicals) for statistical external validation. A four-dimensional model was developed using as independent variables theoretical descriptors derived from Dragon software when applying the GA (genetic algorithm)?VSS (variable subset selection) procedure. The obtained model was used to predict the vapor pressure of the test set compounds, and an agreement between experimental and predicted values was verified. This model, with high statistical significance (R2 = 0.9090, Q2 LOO = 0.8748, Q2 ext = 0.8307, s = 0.24), could be used adequately for the prediction and description of the log pv value of other VOCs. The applicability domain of MLR model was investigated using a William?s plot to detect outliers and outsides compounds.


Insects ◽  
2020 ◽  
Vol 11 (10) ◽  
pp. 683
Author(s):  
Eric W. Riddick

Introduction: Evidence that volatile organic compounds (VOCs) and non-VOCs stimulate oviposition by aphidophagous predators is scattered throughout the literature. The objectives of this review are to (1) compile records indicating that VOCs and non-VOCs are responsible for oviposition stimulation, (2) calculate an egg production ratio (EPR) for stimulated predators, and (3) determine if EPR is correlated with vapor pressure and molecular weight of active compounds. Methods: The USDA (United States Department of Agriculture), National Agricultural Library, online digital catalog system was used to retrieve abstracts, then the full text of manuscripts on oviposition stimulants for predators. Oviposition-stimulating VOCs and non-VOCS were tabulated with molecular weights and vapor pressure estimates. EPRs were calculated for stimulated coccinellids, syrphids, and chrysopids. Results: Both VOCs and non-VOCs stimulated oviposition behavior by coccinellids and syrphids, but not chrysopids. EPR was greatest for syrphids. Two VOCs, (E)-β-farnesene and 3-methyl-2-butenal, stimulated very high EPR values by the syrphid Episyrphusbalteatus. Regardless of predator taxa, EPR was negatively and positively correlated with molecular weight and vapor pressure, respectively. Conclusions: Syrphids (rather than coccinellids or chrysopids) produce more eggs in response to VOCs. Organic compounds with low-to-moderate molecular weights and moderate-to-high vapor pressures might be most effective oviposition stimulants for aphidophagous predators.


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