Research at the Laboratory of Mathematical Chemistry takes place at the borderline
between chemistry, biology and mathematics. Although each team member has
different scientific expertise, all contribute in a synergistic manner. The Laboratory
provides insight, knowledge, assistance, and solutions in the following areas
(but not limited to):
Substance identity (discrete substances, tautomers, mixtures, UVCB materials),
computational methods (pattern recognition, conformer generation, applicability
domain), and databasing (QA of chemical identity, search engine, databases
of fate, (eco)toxicity and metabolism data).
Environmental fate and Ecotoxicity
Models for predicting abiotic and biotic degradation (hydrolysis, autoxidation,
Catabol, CATALOGIC 301 B, C and F models), bioconcentration (BCF base-line,
half-life in fish) and acute aquatic toxicity (algae, crustaceans, fish).
Human health hazard
Models for predicting receptor mediated toxicity (ER, AR and AhR, binding affinity,
Aromatase inhibition), skin sensitization, in vitro (Ames, chromosomal aberration)
and in vivo (liver, bone marrow MNT) genotoxicity.
Simulation of prokaryotic and eukaryotic metabolism - subcellular (micronucleous),
cellular (rat liver S9) and in vivo and their implementation in fate and toxicological
models (CATALOGIC and TIMES platforms).
The efficiency of the work is broadly evident in the numerous scientific
publications and citations in international journals.