ProtoREACH

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

Partition coefficient n‑octanol/water

log Kow/log P

log D

REACH code: 7.8

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

Acute toxicity by oral route

300 (mg/kg bw)

2000 (mg/kg bw)

REACH code: 8.5.1

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.

VERIFY