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EC number: 224-427-9 | CAS number: 4355-11-7
- 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
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2010
- Reliability:
- 1 (reliable without restriction)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Series on Testing and Assessment No. 69
- Principles of method if other than guideline:
- GUIDANCE DOCUMENT ON THE VALIDATION OF (QUANTITATIVE) STRUCTURE-ACTIVITY RELATIONSHIP [(Q)SAR] MODELS
- GLP compliance:
- no
- Test type:
- other: in silico prediction
Test material
- Reference substance name:
- Cyclohexanediacetic acid
- EC Number:
- 224-427-9
- EC Name:
- Cyclohexanediacetic acid
- Cas Number:
- 4355-11-7
- Molecular formula:
- C10H16O4
- IUPAC Name:
- 2-[1-(carboxymethyl)cyclohexyl]acetic acid
- Details on test material:
- the endpoint information of the 1,1-cyclohexanediacetic acid monoamide (CAM) was used to predict the same endpoints for the target cyclohexanediacetic acid (CDA)
Constituent 1
Results and discussion
Any other information on results incl. tables
Since read-across represents a limited andad hocapproach to grouping, it is important to provide supporting information that strengthens the case for the read-across. Thus, in addition to the endpoint being read-across, it is considered also useful to show that the analog and the target are (qualitatively or quantitatively) similar with respect to additional properties, relevant to the endpoint. Therefore, CAM and CDA were compared in terms of hydrophobicity (log P), H bonding acceptor and H bonding donor, melting point and boiling point, polarizability and molar refractivity, which are physicochemical properties considered to play an important role on the acute toxicity by oral route as stated in I. Tsakovskaet al. (I. Tsakovskaet al.,QSAR Comb.Sci., 27, 2008,1, 41 – 48) and mentioned also in the report recently published and available on the EFSA (European Food Safety Authority) webpage (http://www.efsa.europa.eu/en/scdocs/scdoc/50e.htm) on the “Applicability of QSAR analysis to the evaluation of the toxicological relevance of metabolites and degradates of pesticide active substances for dietary risk assessment”. The physicochemical profile of CAM and CDA is illustrated and compared in the table below.
Structure |
MW |
LogP ± error |
H bonding acceptors |
H bonding donors |
Melting point (°C)* |
Boiling point (°C) |
Polariz. (10-24cm3) |
Molar refractivity (cm3) |
CAM |
199.25 |
0.71 ± 0.26 |
4 |
3 |
160.33 |
443.63 |
20.36 |
51.36 |
CDA |
200.23 |
1.27 ± 0.24 |
4 |
2 |
133.17 |
405.74 |
19.57 |
49.36 |
* Melting point values were calculated with EPISUITE.
It can be concluded that the two structures are similar enough with respect to the physicochemical properties relevant to the acute toxicity by oral route on rat to support the read-across.
Conclusions:
The identified analog, i.e. 1,1-cyclohexanediacetic acid monoamide (CAM), can be considered structurally sufficient similar to the target, cyclohexanediacetic acid (CDA), to apply the read-across approach. In addition, the read-across between CAM and CDA is supported by their similarity with respect to the physicochemical properties relevant to the acute toxicity by oral route on rat. Therefore, the experimental test result on the acute toxicity by oral route on rat of 1,1-cyclohexanediacetic acid monoamide (CAM) (CERB study n.20010448 ST/RBM study n. R13730) can be read-across to CDA, concluding that CDA is not toxic by oral route on rat.
Applicant's summary and conclusion
- Interpretation of results:
- other: not toxic
- Remarks:
- Criteria used for interpretation of results: EU
- Conclusions:
- CDA is not toxic by oral route on rat.
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