Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 291-813-1 | CAS number: 90480-76-5
- 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
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- December 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Model: KOCWIN (a module of EPI Suite (U.S. Environmental Protection Agency, 2012)
Submodel: soil adsorption coefficient (Koc), v2.00, U.S. EPA, 2010
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- 1CGE-1MPMD adduct CC(CN)CCCNCC(O)COc1ccccc1C
- 2CGE-1MPDA adduct isomer Cc1ccccc1OCC(O)CNCCCC(C)CNCC(O)COc1ccccc1C
- 3CGE-1MPMD Cc1ccccc1OCC(O)CNCC(C)CCCN(CC(O)COc1ccccc1C)C(O)COc1ccccc1C
- mephenesin Cc1ccccc1OCC(O)CO
- di-CGE Cc1ccccc1OCC(O)COc1ccccc1C
- MPMD CC(CN)CCCN
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The Koc describes the partitioning equilibrium for a substance between water and the organic carbon contained in soil or sediment.
4. APPLICABILITY DOMAIN
Not specified by developer. For both MCI and Kow methods, the minimum to maximum of molecular mass in the training data: 32 < MW < 665 [g/mol]. MW of the components of CGE-PMDA range from 116 to 595 g/mol.
5. ADEQUACY OF THE RESULT
The predications are considered reliable because the estimated Koc values for the analogues are consistent with the experimental data.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Guideline:
- other: Guidelines not applicable
- Version / remarks:
- QSAR prediction
- GLP compliance:
- no
- Remarks:
- Not applicable for QSAR
Test material
- Reference substance name:
- 1-[(5-amino-4-methylpentyl)amino]-3-(2-methylphenoxy)-propan-2-ol
- Cas Number:
- 1617528-43-4
- Molecular formula:
- C16H28N2O2
- IUPAC Name:
- 1-[(5-amino-4-methylpentyl)amino]-3-(2-methylphenoxy)-propan-2-ol
- Reference substance name:
- 1,1'-[(2-Methyl-1,5-pentanediyl)diimino]bis[3-(2-methylphenoxy)-propan-2-ol]
- Cas Number:
- 1617528-45-6
- Molecular formula:
- C26H40N2O4
- IUPAC Name:
- 1,1'-[(2-Methyl-1,5-pentanediyl)diimino]bis[3-(2-methylphenoxy)-propan-2-ol]
- Reference substance name:
- Mephenesin
- EC Number:
- 200-427-4
- EC Name:
- Mephenesin
- Cas Number:
- 59-47-2
- Molecular formula:
- C10H14O3
- IUPAC Name:
- 3-(2-methylphenoxy)propane-1,2-diol
- Reference substance name:
- 1,3-bis(2-methylphenoxy)propan-2-ol
- Cas Number:
- 17181-49-6
- Molecular formula:
- C17H20O3
- IUPAC Name:
- 1,3-bis(2-methylphenoxy)propan-2-ol
- Reference substance name:
- 2-methylpentane-1,5-diamine
- EC Number:
- 239-556-6
- EC Name:
- 2-methylpentane-1,5-diamine
- Cas Number:
- 15520-10-2
- Molecular formula:
- C6H16N2
- IUPAC Name:
- 2-methylpentane-1,5-diamine
- Reference substance name:
- 3,3’-(5-(2-hydroxy-3-(o-tolyloxy)propylamino)-4-methylpentylazanediyl)bis(1-(o-tolyloxy)propan-2-ol)
- Molecular formula:
- C36H52N2O6
- IUPAC Name:
- 3,3’-(5-(2-hydroxy-3-(o-tolyloxy)propylamino)-4-methylpentylazanediyl)bis(1-(o-tolyloxy)propan-2-ol)
- Details on test material:
- used for QSAR; similar to the boundary composition; no particular lot identified
Constituent 1
Constituent 2
impurity 1
impurity 2
impurity 3
impurity 4
Results and discussion
Adsorption coefficient
- Key result
- Type:
- log Koc
- Remarks:
- MCI method, geometric mean
- Value:
- 2.78 dimensionless
Any other information on results incl. tables
Table 1: Soil Adsorption Coefficent Koc, estimated from molecular connectivity index (MCI).
Koc Estimate from MCI |
1 CGE-1MPMD adduct |
2 CGE-1MPMD adduct isomer |
3 CGE-1MPMD |
mephenesin |
di-CGE |
MPMD |
1stOrder Molecular Connectivity Index |
9.63 |
15.452 |
20.723 |
6.236 |
9.665 |
3.808 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
5.62 |
8.6551 |
11.4028 |
3.8508 |
5.6380 |
2.5849 |
Fragment Corrections |
|
|
|
|
|
|
Ether, aromatic (-C-O-C) |
-0.6791 |
-1.3582 |
-1.3582 |
-0.6791 |
-1.3582 |
-- |
Nitrogen to Carbon (aliphatic) (-N-C) |
-0.6382 |
-0.8509 |
-1.0637 |
-- |
-- |
-0.4255 |
Aliphatic Alcohol (-C-OH) |
-1.3179 |
-2.6358 |
-2.6358 |
-2.6358 |
-1.3179 |
-- |
Corrected Log Koc |
2.9848 |
3.8102 |
6.3452 |
1.0* |
2.9619 |
2.1595 |
Estimated Koc |
965.7 l·kg-1 |
6460 l·kg-1 |
2.24·106l·kg-1 |
10 l·kg-1 |
916.1 l·kg-1 |
144.4 l·kg-1 |
Table 2: Soil Adsorption Coefficent Koc, was estimated from n-octanol/water partition coefficient (Kow)
Koc Estimate from log Kow |
1CGE-1MPMD adduct |
2CGE-1MPMD adduct isomer |
3CGE-1MPMD |
mephenesin |
di-CGE |
MPMD |
log Kow (Kowwin estimate) |
1.97 |
4.08 |
5.03 |
1.41 |
3.85 |
0.27 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
2.0148 |
3.1819 |
3.7073 |
1.7050 |
3.0547 |
1.0744 |
Fragment Corrections |
|
|
|
|
|
|
Ether, aromatic (-C-O-C) |
0.0559 |
0.1118 |
0.1118 |
0.0559 |
0.1118 |
-- |
Nitrogen to Carbon (aliphatic) (-N-C) |
-0.0654 |
-0.0871 |
-0.1089 |
-- |
-- |
-0.0436 |
Aliphatic Alcohol (-C-OH) |
-0.4114 |
-0.8229 |
-0.8229 |
-0.8229 |
-0.4114 |
-- |
Corrected Log Koc |
1.5939 |
2.3837 |
2.8874 |
0.9380 |
2.7550 |
1.0309 |
Estimated Koc |
39.25 l·kg-1 |
241.9 l·kg-1 |
771.5 l·kg-1 |
8.671 l·kg-1 |
568.9 l·kg-1 |
10.74 l·kg-1 |
Applicant's summary and conclusion
- Conclusions:
- The Soil Adsorption Coefficient (Koc) for CGE-PMDA adduct log Koc 2.78 indicates a low risk potential.
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.