ProtoREACH is a computational tool for the prediction of physicochemical and (eco)toxicological properties of chemical compounds by using proprietary QSAR models.
PHYSICOCHEMICAL QSAR MODELS
Melting point
REACH code: 7.2
Boiling point
REACH code: 7.3
Vapour pressure
REACH code: 7.5
Water solubility (log S)
REACH code: 7.7
TOXICOLOGICAL QSAR MODELS
In vivo skin irritation
REACH code: 8.1
In vivo eye irritation
REACH code: 8.2
In vivo skin sensitisation (local lymph node assay)
REACH code: 8.3.2
In vitro gene mutation study in bacteria (Ames test)
REACH code: 8.4.1
In vitro mammalian chromosomal aberration study
REACH code: 8.4.2
In vitro gene mutation study in mammalian cells (Hprt assay)
REACH code: 8.4.3
In vivo mammalian somatic cell genotoxicity study (comet assay)
REACH code: 8.4.4
In vivo mammalian somatic cell genotoxicity study (micronucleus assay)
REACH code: 8.4.4
Developmental toxicity
REACH code: 8.7.1
Carcinogenicity
REACH code: 8.9.1
ECOTOXICOLOGICAL QSAR MODELS
Short-term toxicity on fish
REACH code: 9.1.3
Activated sludge respiration inhibition
REACH code: 9.1.4
Ready biodegradability
REACH code: 9.2.1.1
Degradation in water
REACH code: 9.2.1.2
Degradation in soil
REACH code: 9.2.1.3
Degradation in sediment
REACH code: 9.2.1.4
Adsorption/Desorption
REACH code: 9.3.1
Bioaccumulation in aquatic species
REACH code: 9.3.2
ProtoREACH is specially focused on REACH, a European Union regulation, adopted to improve the protection of human health and the environment from the risks that can be posed by chemicals, while enhancing the competitiveness of the EU chemicals industry.
REACH also promotes alternative methods for the hazard assessment of substances in order to reduce the number of tests on animals. The requirements for registering a chemical substance are organized as annexes of the REACH regulation. Different annexes must be used depending on the substance mass produced or imported by each company.
Verify whether the molecules fall within the applicability domain (AD) of the models.
This operation does not consume any tokens.