ProtoREACH

ProtoREACH is a computational application 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

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

Chromosomal aberration

REACH code: 8.4.2

In vitro gene mutation study in mammalian cells (Hprt assay)

REACH code: 8.4.3

In vivo gene mutation study in somatic cells (comet assay)

REACH code: 8.4.4

In vivo cytogenicity study in somatic cells (micronucleus assay)

REACH code: 8.4.4

Acute oral toxicity

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

Fish acute toxicity

REACH code: 9.1.3

Activated sludge respiration inhibition

REACH code: 9.1.4

Ready biodegradability

REACH code: 9.2.1.1

Persistence in water

REACH code: 9.2.1.2

Persistence in soil

REACH code: 9.2.1.3

Persistence in sediment

REACH code: 9.2.1.4

Adsorption/Desorption

REACH code: 9.3.1

Bioconcentration factor

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.