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EC number: 214-527-0 | CAS number: 1141-38-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2021
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
Materials and methods
- Objective of study:
- absorption
- bioaccessibility (or bioavailability)
- distribution
- enzyme inhibition / induction
- excretion
- metabolism
- other: Blood Brain Barrier, P-gp Specificity, Cytochrome P450 inhibition, P450 regioselectivity, Human Intestinal Absorption, Aqueous solubility, Plasma Protein Binding
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ADME prediction software packages, ACD/ADME (v 5.0) and DS/ADMET (v 2.5.5)
Results and discussion
Main ADME resultsopen allclose all
- Type:
- metabolism
- Results:
- Naphthalene-2,6-dicarboxy-lic acid would not be an inhibitor of CYP450 and could be metabolized in vivo
- Type:
- other: P-gp Specificity
- Results:
- Naphthalene-2,6-dicarboxy-lic acid might not be an inhibitor or substrate of P-gp
- Type:
- other: Plasma Protein Binding
- Results:
- Naphthalene-2,6-dicarboxy-lic acid could bind with plasma proteins with a binding ratio of 94%
- Type:
- other: Bioavailability
- Results:
- Naphthalene-2,6-dicarboxy-lic acid may have a high oral bioavailability with a F% > 70%
- Type:
- other: Blood Brain Barrier
- Results:
- Naphthalene-2,6-dicarboxy-lic acid may not easily pass the BBB
- Type:
- absorption
- Results:
- Naphthalene-2,6-dicarboxy-lic acid could be absorbed in small intestine
Toxicokinetic / pharmacokinetic studies
- Details on distribution in tissues:
- Plasma Protein Binding Ratio (PPB%): 94%, RI=0.53.
LogKaHSA: 4.01. The parameter represents the binding constant between compound and human serum albumin (HSA). RI=0.7.
Normally, the binding rate more than 95% means a high binding rate on plasma protein, 90% to 95% for a moderate binding rate, and less than 90% for a low binding rate8.ACD/ADME-Distribution calculations indicated that Naphthalene-2,6-dicarboxylic acid could bind with plasma protein in vivo with a moderate binding ratio of 94%. Furthermore, the compound could bind mainly with albumin but not with lipoprotein since it’s an organic acid.
- Details on excretion:
- As described above, the compound Naphthalene-2,6-dicarboxylic acid could be transfered into metabolites. These metabolites with an increased water-solubilitycould be excreted by the urine. Furthermore, the urine excretion rates of terephthalic acid, the similar compound of Naphthalene-2,6-dicarboxylic acid, in rats was detected to be about 50%, 52% and 53% in 0-24 hr, 0-48 hr and 0-72 hr, respectively, after single oral administration in dose of 100 mg/kg. Therefore, Naphthalene-2,6-dicarboxylic acid could also be directly excreted by urine,sincethis organic acid can be dissociated into water-soluble naphthalene-2,6-dicarboxylate anion under the water environment of circulatory system.
Applicant's summary and conclusion
- Conclusions:
- In summary, ACD/ADME and DS/ADMET, respectively, were applied to estimate PK data ofnaphthalene-2,6-dicarboxylic acid. Based on the calculation data from these two different ADME prediction packages in combination with reported PK data of similar compounds, benzoic acid and terephthalic acid, we predicted the TK properties of Naphthalene-2,6-dicarboxylic acid. As predicted,the compound could be absorbed in small intestine, and mayhave a high oral bioavailability of F% more than 70%. In addition, the compound could not pass the BBB easily to have a distribution in brain. Furthermore, it was predicted that it would bind on blood plasma protein with a high binding ratio less than 95%. As predicted, Naphthalene-2,6-dicarboxylic acid might not be an inhibitor or substrate of P-gp. Moreover, this compound would not be an inhibitor of CYP450, and it could be transferred into hydroxylated metabolites by Phase I metabolism or 6-((carboxymethyl)carbamoyl)-2-naphthoic acid through carboxylamidation reaction with glycine, and these metabolites with increased water-solubility would be excreted by the urine.In addition, Naphthalene-2,6-dicarboxylic acidcould also be directly excreted by urine since the organic acid may be dissociated into Naphthalene-2,6-dicarboxylate anion in circulation system in vivo.
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