Is a powerful tool that can be used to perform risk assessment and in the development and design of new safer pesticides.

Its main goal is to use state-of-the-art theoretical calculations to predict physico-chemical and ecotoxicological properties and to identify potential degradation products in different environments.

We invite you to access SEPIA application to learn about its potential and explore the database of properties already obtained.

SEPIA expert system consists in five interconnected modules

Access to available results of SEPIA expert system through the App-SEPIA.

All results obtained up to now are open and accessible through the app-SEPIA

Access to SEPIA APP

Information of most stable conformers obtained

The app offers the possibility to choose the results for each media considered (gas-phase, water or octanol) and the relative energies of conformers predicted by both ORCA (ωb97x-D3/def2-TZVPP) and Gaussian (B3LYP-D3/6-311+G(d,p))

3D structure

Links to full results using the IochemBD platform including visualization of 3D structures for all conformers

Energy

Possibility to download energy summaries and full results

Prediction

Predicted values of solubilities and log(P_OW)

Experimental information

Links to experimental information (EFSA, IUPAC and PubChem)

Technical description of SEPIA expert system

Structure prediction Module A

In this module we obtain accurate structures for the compounds of interest in three different media: gas-phase, water and octanol.

High-level calculation of molecular properties Module B

Once conformers are generated, we perform high-level QM density functional theory calculations using Gaussian 16 software suite to calculate accurate molecular properties.

Degradation products prediction Module C

In this module, we perform molecular dynamics (MD) simulations to identify the most labile bonds and predict which are the most probable degradation products.