Computational toxicology
Computational methods can be very useful in various phases of the evaluation and prediction processes of the toxicity of chemical substances. Its application provides advanced tools for risk identification and compound safety optimization.
Some computer tools are available on the Internet to predict the parameters required by these regulations. Nevertheless, most of them are incomplete or of great technical complexity for most users, and their reliability is not always as high. For this reason, in ProtoQSAR we have specific models with contrasted quality, which are characterized by:
COMPLETE PANEL
They cover the complete panel of endpoints (physicochemical, toxicological and ecotoxicological parameters) that allow us to determine the total profile of any compound that has to be evaluated for registration and/or authorization at the regulatory level.
RULES
They comply strictly with the rules established by the Organization for Economic Co-operation and Development (OECD) for their scientific validation and acceptance for regulatory purposes. This ensures their applicability at the regulatory level by international bodies such as the European Chemicals Agency (ECHA), the European Medicines Agency (EMA), the European Food Safety Authority (EFSA), or the U.S. Food and Drug Administration (FDA).
DOMAIN OF APPLICABILITY
All our models are subjected to a double validation, internal and external, and when possible we additionally perform an experimental validation with independent structures belonging to the same chemical space or “domain of applicability”.
USE AND COST
They are ready for immediate use, so we can provide the requested information quickly and at a very low cost.
FORMATS
Our results are presented in adequate standardized formats to facilitate the administrative procedures in the process of regulation/authorization, such as QMRF (required in the IUCLID registry tool).
BACKGROUND
Our demonstrable background also allows us to provide our expert opinion to the regulatory bodies, indispensable to adequately complete the required documentation to be attached with the calculated predictive values.
Frequently asked questions
What services does ProtoQSAR offer?
ProtoQSAR is a company specialized in QSAR models and in silico toxicological predictions for regulatory support (REACH, CLP, ICH, K-REACH, etc.). We offer customized studies (QSAR, SAR, read-across, compound prioritization, etc.) and ProtoPRED®, our molecular prediction platform featuring more than 60 models covering toxicity, physicochemical properties, ecotoxicity, and ADME.
We work with companies in the pharmaceutical, chemical, cosmetic, agrochemical sectors, as well as regulatory consultancies. We also provide practical training courses in QSAR and regulatory frameworks.
How long does it take to obtain results?
With ProtoPRED®, predictions are generated instantly. For tailor-made studies, timelines depend on the number of compounds and the scope of the study and typically range from a few weeks up to approximately two months. Upon completion, we deliver reports ready for submission to regulatory authorities (QPRF).
What software does ProtoQSAR use to develop its models?
We use proprietary QSAR models integrated into ProtoPRED, our molecular prediction platform with more than 60 models for toxicity, physicochemical properties, ecotoxicity, and ADME.
For customized studies, we may also use third-party tools such as QSAR Toolbox and VEGA when no equivalent internal model is available in ProtoPRED, ensuring regulatory acceptability.
Are ProtoQSAR QSAR models accepted under REACH, CLP, ICH, or other regulations?
Yes. Our models follow OECD principles and are documented with QMRF and QPRF for each prediction, facilitating regulatory acceptance and reducing the need for experimental testing.
In addition, we have examples of regulatory acceptance of our models by different authorities.
Does ProtoQSAR participate in collaborative projects?
Yes. We collaborate in European consortia (HORIZON, IHI, etc.), national programs (Torres Quevedo, NANOTECH), and regional calls (IVACE, AVI, etc.).
At ProtoQSAR, together with Moldrug and ProtoQSAR Italy (our associated companies), we are actively seeking industrial and academic partners.
Do you have a proposal? Contact us at bd@protoqsar.com.
How much does a ProtoPRED prediction or a customized study cost?
ProtoPRED® operates on a token-based system with volume discounts: the more tokens you purchase, the lower the cost per prediction. We also offer annual licenses for teams that use the platform intensively; the license becomes cost-effective from approximately 200 predictions per year.
For customized studies, pricing depends on the number of compounds, the endpoints involved, and the level of regulatory documentation required.
→ Request ProtoPRED pricing options / Request a quote for a customized study
Do you provide scientific support and regulatory guidance?
Yes. In addition to generating QSAR models and predictions, we provide scientific and regulatory support, including in silico strategy design, validation and interpretation of results, and preparation/review of QMRF and QPRF so that predictions comply with OECD guidelines and/or applicable legal frameworks, meeting regulatory authority requirements.
Our regulatory team will be pleased to assist you. Contact us at regulatory@protoqsar.com.
How are confidentiality and data protection managed?
In ProtoPRED®, privacy and data protection are built into your account. From the user page (Reports data), you can activate Data Privacy to irreversibly delete all prediction results, retaining only the model used and the date.
We also offer the possibility of signing an NDA (Non-Disclosure Agreement) to ensure information security, privacy compliance, and data protection.
Contact us and our team will advise you on everything you need
We are here to help you. Do not hesitate to contact us to receive personalized advice and resolve any questions you may have. Our team is available to offer you the best care.
Address
Technological Park of Paterna (Valencia)
Carrer de Nicolau Copèrnic 6,
1st Floor, Office 8
46980 Paterna (Valencia)
