Adsorption Mechanism of Heavy Metals in Heavy Metal/Pesticide Coexisting Sediment Systems through Factional Factorial Design Assisted by 2D-QSAR Models

Abstract

Resolution V of the 2 10-3 fractional factorial design method was used to identify the main effects and second-order interaction effects of pollutants (copper, cadmium, lead, zinc, nickel, dimethoate, metalaxyl, atrazine, malathion, and prometryn) on metals adsorption onto sediments, and 2D-QSAR models were established to reveal the relationships between metal ion characteristics and the effects of pollutants on metals adsorption. The effects on Cd adsorption were attributed to the main effects of pollutant factor concentrations, while the effects on Cu, Pb, Zn, and Ni adsorption were from the second-order interaction effect. No interference with Cd adsorption was observed, and the synergistic contribution of the main effects and second-order interaction effects on Ni adsorption was 67.26%. Additionally, the antagonistic contribution rates to Cu, Zn, and Pb adsorption reached 55.31%, 73.16%, and 86.23%, respectively. Significant correlations existed between the main effects and ionization potential (IP), the change in ionization potential (ΔIP) and ion hydrolysis ability of metals, and the second-order interaction effects with atomic number, atomic weight, and polarizing power (Z 2 /r) of metals. The electrochemical potential, ΔIP and IP of metals were found to promote adsorption, Z 2 /r, electronegativity and atomic radius of metals to inhibit adsorption significantly. Overall, the results provide theoretical support that helps elucidate compound pollution regulation among heavy metal pollutants in complex environmental systems.

Adsorption Mechanism of Metalaxyl Pesticide in Pesticide/Heavy Metal Sediment Using Fractional Factorial Design/Fixed Effects Models

“…This shows that as was the case for the resolution IV 2 method (for which the contributions of the significant main effects and second-order interaction effects of the pollutant factor concentrations on absorption of sediment to metalaxyl were 21% and 79%, respectively), the second-order effects had most influence on absorption of sediment to metalaxyl for the resolution IV 2 10-5 method. Also, the same as the research by Wang et al [33], second-order interaction effects were primarily responsible for metalaxyl (the rates of contributions were 79.05%) in the pesticide/ heavy metals coexisting sediment system. There was also some overlap between the main effects and secondorder interaction effects for the resolution V 2 and resolution IV 2 10-5 methods that had a significant effect on metalaxyl adsorption on the sediment, namely when the main effect was copper and the second-order interaction effect was atrazine*copper.…”

“…In recent studies, including molecule design [31], the exploration of factors affecting drug properties [32], and the adsorption of heavy mental/pesticides [33,34], have already used a fractional factorial design with a resolution of V to explore the main effects and interaction effects between the different factors. As for the research of competitive adsorption of heavy mental and pesticides, it was mostly among different heavy metals or different pesticides.…”

“…In 2018 Chu [33] identified the main effects and second-order interaction effects of pollutants (copper, cadmium, lead, zinc, nickel, dimethoate, metalaxyl, atrazine, malathion, and prometryn) on metals adsorption onto sediments, to reveal the relationships between metal ion characteristics and the effects of pollutants on metals adsorption, while the relationships between adsorption characteristics and effects in the above pollutants on pesticides adsorption were revealed by Wang et al [34].…”

Predicting Heavy Metal Adsorption on Soil with Machine Learning and Mapping Global Distribution of Soil Adsorption Capacities

“…As for the heavy metal properties, a larger hydrated ionic radius or radius of heavy metals is reported to decrease the adsorption capacity. − This is because a large hydrated ionic radius can reduce the binding strength of metal–OC or metal–clay complexation, lower the charge density to reduce the electrostatic interactions between the heavy metals and soil surfaces, and/or limit the access of heavy metals to small pores. A high first IE would reduce atom ionization, which is one of the significant steps in adsorption through the formation of metal–organic complexes .…”

Influence of Metalaxyl and CGA 62828 Adsorption on the Leaching Behavior of Metal‐Contaminated Soils

“…[60][61][62] For soil 2, the amount of the released Zn and Fe increased with the presence of metalaxyl. For metalaxyl, this so-called antagonistic effect has been mentioned for Zn [63] and has not yet been interpreted. [63] In parallel, as observed for soil 1, the amounts of the released Fe and Zn decreased as a function of the added acid metabolite.…”