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DTSTAMP:20260605T154541Z
LOCATION:Bldg. 6 - Room 004
DTSTART;TZID=Europe/Stockholm:20260630T144500
DTEND;TZID=Europe/Stockholm:20260630T151500
UID:submissions.pasc-conference.org_PASC26_sess143_msa211@linklings.com
SUMMARY:Chemical Determinants of Metabolite Corona Formation on Silver Nan
 oparticles in Aquatic Systems
DESCRIPTION:Miroslava Nedyalkova (University of Fribourg)\n\nSilver nanopa
 rticles (AgNPs) are increasingly detected in aquatic environments due to t
 heir widespread use. Their behaviour is governed by interactions with biom
 olecules that form eco- and bio-coronas. While previous studies have large
 ly focused on proteins and lipids, the role of low-molecular-weight metabo
 lites in defining nanoparticle surface identity remains poorly resolved, i
 n part due to the lack of mechanistic and predictive frameworks. Here, we 
 introduce a chemically interpretable, descriptor-based approach to identif
 y and rank phytoplankton-derived metabolites that define the corona of cit
 rate-coated AgNPs. Using the diatom Cyclotella meneghiniana as a model org
 anism, we integrate targeted metabolomics with a ranking framework based o
 n coordination chemistry and Hard–Soft Acid–Base theory approach to move b
 eyond abundance-based or ensemble metabolomics analyses. Molecular dynamic
 s simulations and free-energy calculations are then used to mechanisticall
 y validate ranking predictions by resolving adsorption modes, kinetic pers
 istence, and competitive interactions with citrate. This combined strategy
  reveals that metabolite corona formation is highly selective and controll
 ed by specific chemical motifs, with only a small subset of metabolites fo
 rming persistent inner-corona interactions. By coupling the metabolite str
 ucture to interfacial dynamics and thermodynamics, this work establishes a
  predictive, multiscale framework for the metabolite-driven nanomaterial t
 ransformation and environmental fate based on the presented approach.\n\nD
 omain: Climate, Weather, and Earth Sciences\n\nSession Chair: Marco Lattua
 da (Universiity of Fribourg)\n\n
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