Chemicals

Chemicals

Chemical substances used in industrial processes and chemicals in our daily lives, such as cleaning products, paints as well as in articles such as clothes, furniture and electrical appliances, are subjected to EU REACH Regulation ((EC) No 1907/2006).

REACH establishes procedures for collecting and assessing information on the properties and hazards of substances with the aim to improve the protection of human health and the environment.

For many chemicals, information about their impact on health or environment is still missing. For this reason, new studies on chemical substances need to be conducted. To minimize monetary, timing and ethical costs associated with in vivo testing (according to the principle, animal testing as the ‘last resort’), REACH promotes the use of alternative methods, including in silico methods (QSAR, read-across and grouping), to fulfil data requirements.

In silico methods can be employed to support and/or substitute experimental data; the regulatory use of in silico data should be assessed on a case-by-case basis since depends on a number of factors, including the endpoint type, the validity of prediction, etc..

We can support you in the safety assessment of chemicals with a range of solutions and services:

Endpoints

TOXICOLOGY

  • Skin irritation/corrosion
  • Eye irritation/corrosion
  • Skin senstisation (LLNA)
  • Mutagenicity
    • in vitro bacterial mutagenicity (Ames test)
    • in vitro mammalian cell mutagenicity (CHO/CHL, mouse lymphoma)
    • in vivo mammalian mutagenicity (rodents)
  • Clastogenicity
    • in vitro chromosome aberration
    • in vivo chromosome aberration
    • in vivo micronucleus
  • Acute toxicity
    • oral (mouse, rat)
  • Carcinogenicity
  • Reproductive and developmental toxicity
    • Reproductive toxicity (mouse, rat)
    • Fetal growth retard (rabbit, rat)
    • Fetal growth weight decrease (rabbit, rat)
    • Fetal death (rabbit, rat)
    • Post implantation loss (rabbit, rat)
    • Pre implantation loss (rabbit, rat)
    • Structural Dysmorphogenesis (rabbit, rat)
  • Target organ toxicity
    • Cardiotoxicity
    • Hepatotoxicity
    • Nephrotoxicity
    • Neurotoxicity
  • Endocrine disruption
    • Estrogen Receptor relative binding

ECOTOXICOLOGY

  • Aquatic toxicity
    • Acute toxicity (algae, invertebrates, fish)
    • Chronic toxicity (algae, invertebrates, fish)
  • Terrestrial toxicity
    • Short-term toxicity to Invertebrates (Honey Bee)

ENVIRONMENTAL PROPERTIES

  • Ready biodegradability
  • Abiotic Degradation
    • Hydrolysis as a function of pH
    • Photodegradation
  • Persistence (sediment, soil, water)
  • Absorption/desorption screening (Koc)
  • Bioaccumulation in aquatic species
    • Bioconcentration factor in fish (BCF)
    • Biotransformation rate in fish (kM)
    • Bioaccumulation factor in fish (BAF)

PHYSICHO-CHEMICAL PROPERTIES

  • Melting point
  • Boiling point
  • Vapour pressure
  • Water solubility
  • Partition coefficient n-octanol/water (LogKow or LogP)
  • Dissociation constant (pKa)
  • Distribution coefficient n-octanol/water (LogD)

PHARMACOKINETICS / ADME

  • Passive Absorption (%HIA - human intestinal absorption)
  • Oral Bioavailability (%F - fraction bioavailable)
  • Distribution
    • plasma protein binding (PPB%)
    • volume of distribution (Vd)
  • Excretion
    • Total body clearance (ke, min-1)
  • Metabolism
    • P450 Inhibition (CYP3A4, CYP2D6, CYP1A2, CYP2C9, CYP2C19)
    • P450 Substrate specificity (CYP3A4, CYP2D6, CYP1A2, CYP2C9, CYP2C19)
    • Regioselectivity of Metabolism
  • Blood Brain Barrier Permeation
    • BBB permeation rate (LogPS)
    • brain/plasma distribution ratio (LogBB)
    • CNS activity
  • P-gp Specificity (inhibition and substrate specificity)