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Diss Factsheets
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EC number: 945-453-3 | CAS number: -
- 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
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Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption of MCHAmix to the solid soil phase is expected.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labelling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the reaction product of 2,4-Dinitrotoluene and 2,6-Dinitrotoluene and hydrogen, deaminated (EC 943-517-5, MCHAmix) (Q)SAR results were used for the estimation of the adsorption potential. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on the adsorption potential are not provided.
Assessment
No experimental data on the adsorption potential for the target compound are available. In order to assess the adsorption potential of the substance MCHAmix (EC 943-517-5), the Koc values were estimated using QSAR models for its two representative constituents: 2-Methylcyclohexylamine (CAS 7003-32-9) and 4-methylcyclohexylamine, mixed isomers (CAS 6321-23-9).
According to the MCI method of the KOCWIN v2.00 module of EPI Suite v4.11, both constituents have a log Koc of 1.71. The difference in the adsorption potential is negligible (CAS 7003-32-9: Koc = 52.7; CAS 6321-23-9: Koc = 51.6). The MCI module is more reliable than the log Kow method of KOCWIN v2.00, which estimates the KOC based on the n-octanol/water partition coefficient (identical values for both substances: log Kow: 2.05, calculated @25°C, KOWWIN v1.68 of EPI Suite v4.11). The KOW method resulted in a log Koc of 1.70 (Koc = 50.3), which is in good agreement with the MCI method. The substances are within the applicability domain of the estimation model. These estimates are representative for uncharged molecules.
At environmentally relevant conditions both representative constituents are present in ionized form (CAS 7003-32-9: pKa = 10.38; CAS 6321-23-9 = 10.39; calculated with SPARC On-line calculator, see IUCLID Ch 4.21). Therefore, the adsorption coefficient was calculated according to Franco & Trapp (2008, 2009, 2010) to correct for the charged molecule at pH 5, 7, and 8. This pH range is representative for 98% of the European soils. The model is not yet validated; in addition, the applicability domain is not clearly defined. Nevertheless, the Koc values of the Franco & Trapp method give a good indication on the adsorption potential of a substance depending on the pH conditions of soil. The method is based on the dissociation constant pKa and the log Kow for the uncharged molecule. The resulting Koc values for both constituents are listed in the table below:
Substance |
pH 5 |
pH 7 |
pH 8 |
|||
Koc |
Log Koc |
Koc |
Log Koc |
Koc |
Log Koc |
|
2-Methylcyclohexylamine (CAS 7003-32-9) |
1550 |
3.19 |
1549 |
3.19 |
1544 |
3.19 |
4-methylcyclohexylamine, mixed isomers (6321-23-9) |
1538 |
1537 |
1533 |
Based on the calculated data for the representative constituents and the structurally similar substance, it is concluded that adsorption of MCHAmix is expected for the charged molecule under environmentally relevant conditions.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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