Compliance with regulations such as REACH and ICH M7 has become a complex challenge for many companies and institutions. These regulations impose strict requirements to ensure safety, protect the environment, and safeguard human health. As a result, companies must stay up to date with the latest changes and comply with various necessary assessments. This process can not only be costly and slow but also prone to errors, increasing the risk of non-compliance. In light of this situation, the need for tools that optimize regulatory compliance management is more urgent than ever. At ProtoQSAR, we are focused on developing solutions that address these challenges.
In previous posts, we have already discussed ProtoPRED, our main tool that has proven to be effective in solving some of the aforementioned challenges. Thanks to this computational platform, it is possible to predict the behavior of a wide range of chemical compounds.
PTo facilitate its use, ProtoPRED is distributed into eight specialized modules covering different areas, all aligned with the strictest European regulations. These modules offer functionalities that enable both experts and non-experts to work safely within various regulatory frameworks.
ProtoPRED Modules
This module is designed to comply with the ICH M7 guideline, which aims to reduce the risk of carcinogenic impurities in pharmaceutical products through computational predictions. ProtoICH uses QSAR, expert rules, and detects aflatoxins, N-nitrosamines, and azoxy compounds.
Focused on REACH regulation, which centers on protecting health and the environment. This regulation also promotes alternative methods for assessing chemical risks, organizing the requirements based on the quantity produced or imported by each company.
Focuses on predicting the physicochemical properties of chemical substances, such as surface tension and partition coefficient (log Kow/logP), among others.
Focused on toxicity prediction, covering a wide range of in vitro and in vivo assays in humans, animals, microorganisms, and cell lines. Examples of QSAR models in ProtoTOX include the study of in vivo cytogenicity in somatic cells (micronucleus assay), carcinogenicity, and in vitro gene mutation studies in mammalian cells (Hprt assay).
Predicts ecotoxicity parameters and environmental effects of chemical substances, complying with REACH endpoints to ensure the protection of the environment and human health. It includes models dedicated to more specialized areas such as acute fish toxicity, bioconcentration factor, and ready biodegradability, among others.
Helps understand how chemical compounds behave in the body, facilitating drug discovery. ProtoADME also focuses on pharmacokinetic or ADME (Absorption, Distribution, Metabolism, and Excretion) parameters, allowing the calculation of aspects such as bioavailability, plasma protein binding, potential as a substrate for the CYP450 enzyme, or stability in human liver microsomes (HLM).
Focused on QSAR models applied to nanomaterials, a category of increasing relevance in scientific research and industrial development. Examples of these models include the prediction of partition coefficient (LogP) for metals or the assessment of cytotoxicity in human and tumor cells for various types of nanomaterials, such as “quantum dots.”
This module consists of a computational workflow that predicts genotoxicity using five QSAR models based on the Integrated Testing Strategy (ITS) of REACH. GenoITS employs five distinct QSAR models, one for each type of study required by REACH: genetic mutation in bacteria, in vitro cytogenicity, in vitro genetic mutation, in vivo cytogenicity, and in vivo genetic mutation. Additionally, it allows users to incorporate their own experimental data.
In summary, ProtoPRED stands out for its modular structure, enabling more efficient and adaptable use according to the specific needs of each user. Each module is designed to address specific aspects of chemical substance evaluation and regulation, providing specialized and comprehensive solutions.
