Computational Studies – QSAR and Read-Across

Computational chemistry, through computational simulations of molecular systems, gives us an alternative to animal experimentation, providing reliable answers to complex chemical issues such as the effects certain substances can have on health and the environment.

(Q)SAR (Quantitative Structure-Activity Relationship) models are mathematical models that enable us to predict the physical-chemical, toxicological and eco-toxicological properties of chemical compounds through the study of their molecular structures.

Grouping substances in accordance with their structural similarities (common functional groups, identical precursors and degradation compounds, etc.) enables us to conduct a read-across or trend analysis to predict a property of one substance using data from other similar substances.

This type of prediction practice is well established in the field of scientific regulation (REACH, BPR, CLP, ICH, etc.), and better and better results are being obtained as scientific knowledge evolves.

The use of QSAR and read-across models has become the best alternative to animal experimentation, due to the fact these methods provide extremely reliable results while reducing the usual times and costs inherent to laboratory testing.

We at ServiREACH conduct computational studies of chemical compounds for use in different sectors (pharmaceutical, chemical, agrochemical, cosmetic, etc.).

Prediction of properties We predict the physical-chemical, toxicological and eco-toxicological properties of chemical substances required to comply with the requirements of the regulations in force, all of which is justified and documented pursuant to the law.
Tox-Screening A study of the toxicological alerts a chemical compound could trigger at the human health and environmental level.
Studies of impurities and degradation compounds We assess the potential presence of different substances in a medicine, for example, to determine the risk this could pose.
Consulting services Our personalised guidance services will help you resolve your queries in an efficient and close-at-hand manner, making us a trusted ally and providing you with a rapid solution to any doubt you may have.