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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
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: screening tests
- 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 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
Study design
- Oxygen conditions:
- not specified
- Inoculum or test system:
- not specified
Results and discussion
- Details on results:
- According to the analysis performed the identified analog, i.e. 1,1-cyclohexanediacetic acid monoamide (CAM), can be considered structurally sufficient similar to the target, cyclohexanediacetic acid (CDA), to read-across the experimental test result of biodegradability of 1,1-cyclohexanediacetic acid monoamide (CAM) (RCC study n.849549) to CDA, concluding that CDA is readily biodegradable.
The readily biodegradability of CDA is further supported by the structural features known to enhance biodegradation, i.e. the presence of only C, H, N, and O atoms; the presence of CO bonds and acyclic structures as well as acid, ester and anhydride groups.
Finally the BIOWIN software package predicts cyclohexanediacetic acid (CDA) as ready biodegradable.
Any other information on results incl. tables
Since read-across represents a limited and ad hoc approach 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. The vast majority of models for biodegradability are hydrophobicity based as mentioned by Pavan et al., (M. Pavan & A.Worth, QSAR Comb.Sci., 27, 2008,1, 32 – 40). The comparison of CAM and CDA in terms of the above mentioned physicochemical properties is illustrated in the table below.
Structure |
MW |
LogP |
LogD (pH 5.5) |
LogD (pH 7.4) |
CAM |
199.25 |
0.71 |
-0.14 |
-1.93 |
CDA |
200.23 |
1.27 |
-0.41 |
-3.37 |
* LogD values were calculated with ACD/labs (free web version).
In addition, more complex models and approaches were also proposed as mentioned by Pavan et al., (M. Pavan & A.Worth, QSAR Comb.Sci., 27, 2008,1, 32 – 40), based on structural requirements for slow and fast biodegradation. The selected structural descriptors included nitro groups, number of rings, number of CO bonds, and molecular weight. Biodegradation was found to be enhanced by: low molecular weight, the presence of only C, H, N, and O atoms; the presence of CO bonds and acyclic structures as well as acid, ester and anhydride groups. Biodegradation was found to be slowed by the presence of rings, quaternary carbons, tertiary and aromatic amines. These rules further support the similar behaviour of the two structures, 1,1-cyclohexanediacetic acid monoamide (CAM) and cyclohexanediacetic acid (CDA), with respect to biodegradability.
Thus, it can be concluded that the two structures are similar enough with respect to the structural and physicochemical properties relevant to the biodegradability 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 further supported by their similarity with respect to the structural and physicochemical properties relevant to the biodegradability. Therefore, the experimental test result on biodegradability of 1,1-cyclohexanediacetic acid monoamide (CAM) (RCC study n.849549) can be read-across to CDA, concluding that CDA is readily biodegradable.
QSAR MODEL
Endpoint: Ready biodegradability.
Tool |
Prediction |
BIOWIN |
YES |
1. BIOWIN
Prediction of ready biodegradability:YES
CONCLUSIONS
According to the analysis performed the identified analog, i.e. 1,1-cyclohexanediacetic acid monoamide (CAM), can be considered structurally sufficient similar to the target, cyclohexanediacetic acid (CDA), to read-across the experimental test result of biodegradability of 1,1-cyclohexanediacetic acid monoamide (CAM) (RCC study n.849549) to CDA, concluding that CDA is readily biodegradable.
The readily biodegradability of CDA is further supported by the structural features known to enhance biodegradation, i.e. the presence of only C, H, N, and O atoms; the presence of CO bonds and acyclic structures as well as acid, ester and anhydride groups.
Finally the BIOWIN software package predicts cyclohexanediacetic acid (CDA) as ready biodegradable.
Applicant's summary and conclusion
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The BIOWIN software package predicts cyclohexanediacetic acid (CDA) as ready biodegradable.
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