Probe New Contaminants with Simulated Chemical Properties
New Contaminants are Difficult to Study
New contaminants and reactive intermediates are difficult and costly to characterize, especially when reference standards are unavailable.
These molecules often have uncertain environmental impacts and roles, due to the lack of knowledge about their reactivity, speciation, and other chemical properties.
Oleolytics brings 25 years of experience to the prediction of chemical properties with quantum chemical methods, which are uniquely powerful models in their physical rigor, generality, and breadth of validation.
Redox and Acid/Base Reactions can Drive Degradation
Redox and acid/base chemistry drive the degradation pathways
of many contaminants in surface waters, coastal environments,
and water treatment facilities.
Oleolytics can employ quantum chemical methods to predict equilibrium constants of redox and acid/base reactions for new molecules, whereas traditional QSAR models tend to underperform for these properties.
Explore Reaction Equilibria and Intermediate Structures
Degradation reactions often arise through several reaction steps involving semi-stable intermediates which are difficult or impossible to measure.
Oleolytics can explore plausible reaction pathways by simulating the reaction equilibria and transition structures of hypothesized intermediates, through physical principles and quantum chemical modeling.
