Dr. Vallés-Pardo is a senior researcher at ProtoQSAR, specialist in the development and application of in silico tools for the risk assessment of existing and new materials. Dr. Vallés Pardo (València, 1985) obtained his Chemistry degree at University of València in 2008. After one year of research as Erasmus student in the Biophysical Organic Chemistry department of Universiteit Leiden, he joined them as a PhD student with a project entitled “In silico study of reaction mechanisms and design principles for water oxidation catalysts”, obtaining the PhD title in 2012. Then, he continues involved in computational chemistry research, as a post-doc at EMPA (Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland) and as a Molecular Modelling expert at Rolic Technologies Ltd (Allschwill, Switzerland), in both cases working in computer-aided optimization of materials for the pre-aligment of polymer films in LCD displays. Then, he follows an official data science course at ECAM (Strasbourg) to turn himself into the data world. This conversion grants him the opportunity to come back to Spain as a data analyst at IIS-LaFE (Health Research Institute-Hospital La Fe, València). Then, in 2021 he was awarded with a MSCA grant at ProtoQSAR with the project entitled “GenoQSAR”. After this two year period, he continued at ProtoQSAR, working in several projects as a senior researcher, until the present.
OpenTox Summer School 2024
QSAR (eco)toxicological modelling for regulatory purposes: theoretical background and practical demonstration
Vallés-Pardo, José Luis1; Serrano-Candelas, Eva1; Moncho, Salvador1; Gozalbes, Rafael1,2
1ProtoQSAR SL, Centro Europeo de Empresas Innovadoras (CEEI), Paterna (Spain)
2MolDrug AI Systems S.L., València (Spain)
Abstract
Before being commercialized, chemicals from various industrial sectors (such as pharmaceuticals, textiles, and cosmetics) must comply with national and international regulations like the EU REACH to ensure they pose minimal or no risk to human health and the environment (e.g., preventing air or water pollution). This compliance involves a risk assessment process that includes numerous toxicological and ecotoxicological tests, some of which involve animal testing, raising economic and ethical concerns. Consequently, computational methods have emerged as powerful and competitive tools for registering and developing new compounds. Among these methods, QSAR (Quantitative Structure-Activity Relationship) modeling stands out as one of the most robust and effective. This methodology uses experimental data for different (eco)toxicological parameters and the structural features of existing compounds to create mathematical models that correlate (eco)toxicity with molecular structure. The regulatory entities (e.g., the ECHA) recognize and promote the QSAR models -under some specific conditions- as valid toxicology in-silico tests, and they can be included in risk assessment reports, significantly reducing both the time and financial investment required for the registration and the research of new compounds. A brief review about QSAR methods and its application in risk assessment will be provided in this presentation, and some case studies will be shown as examples using ProtoPRED®, a ProtoQSAR SL proprietary tool.