AgroPages-QSAR (Quantitative structure-activity relationship) Models: An Increasing Trend in Toxicological Evaluations for Pesticides Registration-Agricultural news

Edivan Tonhi

Ph.D., Operations Manager

The purpose of QSAR Models

QSAR modeling is an in silico technique that applies mathematical models to predict (either qualitatively or quantitatively) the physico-chemical, toxicological and environmental fate properties of chemicals based on their structure. For human health effects, QSAR models are applied to assess specific endpoints, including but not limited to, skin sensitization, genetic toxicity or carcinogenicity.

Regulators use QSAR studies to support decisions evaluating both environmental and human health risks. This computational toxicology approach applies expert rule- and statistical-based models to predict the adverse effects of chemical substances on biological activities.

In silico approaches such as QSAR modeling are rapidly gaining acceptance by regulatory agencies around the world as a way to provide the toxicological data needed to register chemical products, including pesticides, without the necessity of additional in vitro or animal testing.

QSAR Applications for Agrochemicals

For agrochemicals, QSAR modeling can be applied in the development of new active ingredients and in the prediction of toxicity of impurities found in the five-batch analysis of products. QSAR studies are often required by regulators during the pesticide registration process, including the Brazilian Health Regulatory Agency (ANVISA) and the Federal Commission for the Protection against Sanitary Risk (COFEPRIS) in Mexico. The United States Environment and Protection Agency (EPA) also recognizes QSAR studies as a valuable predictive tool to consider when applying Integrated Approaches to Testing and Assessment (IATA) to pesticide assessments for FIFRA registration.

QSAR Applications for Chemical Substances

For chemical substances with insufficient toxicological data, QSAR studies are applied to evaluate toxicological endpoints as an alternative to in vitro studies and to avoid or optimize any in vivo studies. In the pharma industry, it is used as a complimentary prediction model for the development of new drugs and for the qualification of degradation products.

NSF International’s QSAR Modeling Capabilities

Professional expert judgment is necessary to appropriately assess the QSAR results to provide the best estimate of the potential hazards. NSF International has provided toxicology and chemical risk assessment services for nearly 30 years and is ready with the necessary expertise to present QSAR information in support of regulatory compliance for our clients. In performing QSAR analyses for chemicals, such as pesticides and impurities that lack sufficient toxicity data, NSF utilizes widely-accepted software programs (e.g., OECD QSAR Toolbox, ToxTree, VEGA CAESAR, EPISuite). Trust NSF’s chemical assessment expertise for your next QSAR modeling project.

About NSF Bioensaios

Headquartered in Brazil, NSF Bioensaios is the global GLP Testing Facility of NSF International. With extensive experience in GLP data generation for Pesticides registration (Technical, Formulated and Biological Products), NSF Bioensaios provides clients with expertise in physicochemical, residue, ecotoxicological, genotoxicity, toxicological (in vivo and in vitro), pathogenicity, 5-Batch Analysis and in silico GLP studies. The complete scope of Bee Studies is also offered to meet Brazilian IBAMA´s instruction IN02, of Feb 9th, 2017. By following Brazilian and International guidelines such as NBR, OECD and EPA, sponsors enjoy the benefit of applying NSF Bioensaios high quality reports for global registration, including USA, Europe, Asian and LATAM countries. Accreditations include: GLP by Brazilian CGCRE INMETRO, ISO 17025, REBLAS, MAPA and ANVISA Brazil, SENASA Argentina, SENAVE Paraguay, among others.

About NSF International

With World Headquarters in Michigan, USA, NSF International is a leading global organization committed to protecting and improving human health worldwide. Founded in 1944, it operates in 150 countries and counts with over 2,500 employees, including microbiologists, toxicologists, chemists, engineers, and environmental and public health professionals to carry out its mission.

To learn more, visit us at:

• NSF Bioensaios www.nsf-bioensaios.com.br/agrochemicals | comercial.agro@nsf.org

• NSF International - The Public Health and Safety Organization www.nsf.org

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