• Elena Fioravanzo

Feb 2020 Sitox Bologna (Italy): In Silico Methods for Chemical Safety/Risk Assessment

If you use or would like to use in silico methods for your hazard or risk assessment, come and join us to the 19th National Conference SITOX, Bologna, 11 - 12 February 2020.

There is a session dedicated to computational toxicology on Tuesday 11 "Leveraging Existing Toxicity Data and Chemoinformatics to Strengthen Chemical Safety Assessment" where different perspectives will be presented and discussed:

14.00 - 14.30 Policy maker perspective - Andrew Worth (JRC)

14.30 - 15.00 Industrial perspective - Carla Landolfi (ACRAF)

15.00 - 15.30 Problem solving perspective - Chihae Yang (MN-AM)

15.30 - 16.00 Oral Communication

a training course "Linking In Silico Methods to Navigation of Chemical Safety / Risk Assessment" on Monday 10, 11:00 - 18:30 and a poster "Processo automatico per identificare le impurezze del farmaco potenzialmente mutagene tramite metodi computazionali come descritto nelle esistenti linea guida dell'agenzia europea del farmaco" ("Automatic process to identify potentially mutagenic drug impurities using computational methods as described in the existing guidelines of the European Medicines Agency")

Training course program:

Structure Representation

Scientific Problem Statement:

  • structure representation for knowledge and chemical safety

Technical/Chemoinformatics Solution:

  • How chemical structures are represented and stored by computers (SD and MOL files, SMILES, InChI)

  • Structure-based descriptors: fingerprints (ToxPrints, MACCS keys, RDKIT fingerprints, etc.)

  • How to handle UVCBs

DB Searching & Calculation

Scientific Problem Statement:

  • similar structures vs. analogues

Technical/Chemoinformatics Solution:

  • Calculation of fingerprints, molecular descriptors and physicochemical properties

  • Methods for quantitatively evaluating the similarity between chemical compounds

  • structure-based similarity, physicochemical property-based similarity, biological similarity

Case Study

Scientific Problem Statement:

  • description of cases, both common and difficult

Technical/Chemoinformatics Solution:

  • (Quantitative) Structure-Activity Relationships: QSAR and Structural rules/alerts

  • Read across approach

  • Threshold of Toxicological Concern (TTC)


Corrado Lodovico Galli (Milano)


Marina Marinovich (Milan University)

Elena Fioravanzo (ToxNavigation)

Mark Cronin (LJMU)

Chihae Yang (MN-AM)

Christof Schwab (MN-AM)

Web site of the conference

For more information: info@toxnavigation.com