ProtoQSAR presents new advances in computational toxicology research with scientific publications on chemical risk assessment, hepatotoxicity, and nanomaterials.
Toxicology is fundamental in assessing chemical safety, especially in complying with regulations such as REACH for chemical compound registration and the various ECHA regulations. ProtoQSAR, a Valencian company, offers an efficient alternative to animal testing through in silico (computational) methods.
ProtoQSAR has achieved significant advances in computational chemistry, particularly in toxicology thanks to these methods. This is evident in its recent studies covering chemical risk assessment, hepatotoxicity analysis of carboxylic acids, and nano-QSAR advancements for nanomaterials.
The first of these studies is a review that addresses the use of adverse outcome pathways (AOPs) combined with computational techniques to assess chemical toxicity, with a particular emphasis on hepatotoxicity. Methods such as QSAR models and other in silico approaches not only provide critical information about toxic effects but also help complete data necessary to meet regulatory requirements.
Furthermore, ProtoQSAR has worked on the analysis of 24 carboxylic acids, determining how small variations in molecular structure can trigger lipid accumulation in hepatocytes, affecting liver health. This work helps identify the risks associated with new chemical compounds, especially when aiming to ensure human safety.
Finally, nano-QSAR models provide a novel perspective in evaluating nanomaterials. Since these materials possess complex characteristics that differentiate them from conventional compounds, their evaluation requires an adapted approach. This research not only advances understanding of the risks associated with nanomaterials but also facilitates compliance with European regulations, which demand a thorough evaluation of these emerging substances.
These studies underline the importance of employing computational approaches to assess compound toxicity and facilitate compliance with European and international regulations. ProtoQSAR works on advancing research and ensuring quality in this field, and in that sense has developed tools like ProtoPRED, a platform that allows the prediction of various properties of chemical compounds using QSAR models, following the recommendations established by national and international regulatory frameworks quickly and easily.