The in silico approach is based on a structure-activity relationship, which determines toxicological properties.
QSAR models
Silico toxicology is a non-testing method, which means it can be done on a computer by tapping in the properties of molecule with results which can be determined within minutes unlike those done physically in a lab.
Speaking at the Food Packaging Forum (FPF) in Zurich, Switzerland, this week, Dr Benoit Schilter, head of the Chemical Food Safety Group, Nestlé Research Centre, Lausanne, Switzerland, said it has traditionally been used in the pharmaceutical industry but is being adapted for the food sector as part of in silico-QSAR models.
“Is there a role for in silico toxicology in the safety assessment of packaging? Yes, it is something we are developing,” said Schilter.
“In silico can play a signifcant role in the safety assessment of packaging materials. It should be used to address large number of concerned chemicals, whether it is a concern or not.”
Schilter, who has worked for Nestlé for 21 years, said it is important not to rely on one piece of technology when toxicology testing chemicals as none of them are 100% reliable.
It currently uses the QSAR models (Quantitative Structure-Activity Relationship) to find a relationship between the chemical structures of compounds and a given property and protein-ligand docking, to predict the position of a ligand (a small molecule) when it is bound to a protein receptor or enzyme.
Read-across method
There is also the Read-across method for addressing information requirements under REACH which is a standard testing regime based on ‘the grouping of substances and the read- across approach’. In Read-across, an unknown activity of a compound can be extrapolated from the activities of similar compounds.
“Manufacturers need to satisfy many different criteria when toxicology testing; its relevance; is it quantitative; NOAEL (no observed adverse effect level), LOAEL (lowest-observed-adverse-effect level), TD50 (a numerical description of carcinogenic potency), and any uncertainty factors,” added Schilter.
“The best is to have several individual models applied in an integrated way.”
FPF is a charitable, not-for-profit organization founded in 2012 and based in Zurich, Switzerland.
It is governed by an independent foundation board consisting of an international group of academic scientists and science communication experts. It is funded by donations from companies including the packaging supply chain.