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QSAR studies

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Studies
QSAR

At Analytics Research Labs, we conduct computational toxicology studies in accordance with REACH regulations. Using digital tools, we predict the behavior of chemical substances, which allows us to support both research processes and regulatory requirements more quickly and efficiently.

  • State of the substance
  • Melting/freezing point
  • Boiling point
  • Relative density
  • Vapor pressure
  • Surface tension
  • Water solubility
  • n-octanol/water partition coefficient
  • Ignition point
  • Flammability
  • Explosive properties
  • Spontaneous ignition temperature
  • Combustible properties
  • Particle size distribution
  • Aquatic toxicity (daphnia and algae)
  • Degradation (ready biodegradability)
  • Aquatic toxicity (fish, activated sludge)
  • Degradation (hydrolysis as a function of pH)
  • Fate and behavior in the environment
  • Skin corrosion or irritation (in vitro)
  • Serious eye damage or irritation (in vitro)
  • Skin sensitization
  • Mutagenicity (in vitro-bacteria)
  • Acute toxicity (oral)
  • Skin corrosion or irritation (in vivo)
  • Serious eye damage or eye irritation (in vivo)
  • Mutagenicity (mammalian cells or MN in vitro)
  • Acute toxicity (inhalation, dermal)
  • Repeated dose toxicity (28 days)
  • Reproductive toxicity (screening)
  • Toxicokinetics (assessment of available information)

DETERMINATION OF
THE LD50 FOR IMPURITIES
OF TECHNICAL PESTICIDES.

Using machine learning techniques and advanced statistics, we generate prediction models that are validated and reported in accordance with the five principles of the OECD and following ECHA guidelines. Analytics Research LABS guarantees the acceptance of reports in Mexico and before foreign government entities.

SERVICES

STAGES FOR DETERMINING THE LD50

ANRELAB

PHASE 01

Specialists conduct bibliographic research in scientific databases in order to find previous information on the main compound and its impurities or previously conducted QSAR studies.

01
ANRELAB

PHASE 02

Structural and toxicological analogues are established for use in the training, testing, and validation set, gathering experimental information on their toxicity according to the study endpoint.

02
ANRELAB

PHASE 03

The descriptors to be calculated are determined, the necessary molecular optimizations are performed, and the results are reported.

03
ANRELAB

PHASE 04

The chemical mathematics team determines the best algorithm for finding the relationship between chemical structure and biological activity through: • Multiple linear regression. • Heuristic methods. • Genetic algorithms. • Partial least squares. • Support vector machines. • Neural networks. • Radial basis function neural networks.

04
ANRELAB

PHASE 05

The model is tested and validated using statistical tools. The endpoint of the target molecules is predicted.

05
ANRELAB

PHASE 06

The report is drafted, the QMRF is completed, and supporting bibliographic information is compiled.

06

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