Registration Dossier
Registration Dossier
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: 305-928-2 | CAS number: 95370-65-3
- 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

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- other: Structural assessment
- Adequacy of study:
- key study
- Study period:
- 29 January 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log Octanol Water Partition Coefficient Program (KOWWIN version 1.68, US EPA).
- GLP compliance:
- no
- Remarks:
- No laboratory work was performed in this study. GLP is therefore not required.
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.717
- Remarks on result:
- other: Component 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.186
- Remarks on result:
- other: Component 2 (16 carbon atoms within the molecule)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.115
- Remarks on result:
- other: Component 3 (24 carbon atoms within the molecule)
- Conclusions:
- The log POW for component 1 was estimated to be -0.7174.
The log POW for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.
The log POW for component 3 (24 carbon atoms within the molecule) was estimated to be 6.1148. - Executive summary:
The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log Octanol‑Water Partition Coefficient Program (KOWWIN version 1.68, US EPA).
As the test material is made up of multiple components, containing DL-PCA and various chain length esters, a range of carbon chain lengths has been used to calculate the log P for the test material.
The log Pow for component 1 was estimated to be -0.7174.
The log Pow for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.
The log Pow for component 3 (24 carbon atoms within the molecule) was estimated to be 6.1148.
Reference
Component 1
Log Kow(version 1.68 estimate): -0.72
SMILES : O=C1CCC(C(=O)(O))N1
MOL FOR: C5 H7 N1 O3
MOL WT : 129.12
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
-NH- [aliphatic attach] |
-1.4962 |
-1.4962 |
Frag |
1 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-0.6895 |
Frag |
1 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-0.5236 |
Frag |
1 |
C-C(=O)N-C-COOH structure correction |
0.4193 |
0.4193 |
Const |
1 |
Equation Constant |
|
0.2290 |
Log Kow = -0.7174
Component 2
Log Kow(version 1.68 estimate): 2.19
SMILES : CCCCCCCC(=O)(NC(CCCNC(N)=N)C(=O)(OCC))
MOL FOR: C16 H32 N4 O3
MOL WT : 328.46
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
10 |
-CH2- [aliphatic carbon] |
0.4911 |
4.9110 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
C [aliphatic carbon - No H, not tert] |
0.9723 |
0.9723 |
Frag |
1 |
-NH2 [aliphatic attach] |
-1.4148 |
-1.4148 |
Frag |
2 |
-NH- [aliphatic attach] |
-1.4962 |
-2.9924 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
1 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-0.5236 |
Frag |
1 |
-N=C [aliphatic attach] |
-0.0010 |
-0.0010 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 2.1860
Component 3
Log Kow(version 1.68 estimate): 6.11
SMILES : O=C(NC(CCCNC(N)=N)C(=O)(OCC))CCCCCCCCCCCCCCC
MOL FOR: C24 H48 N4 O3
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
18 |
-CH2- [aliphatic carbon] |
0.4911 |
8.8398 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
1 |
C [aliphatic carbon - No H, not tert] |
0.9723 |
0.9723 |
Frag |
1 |
-NH2 [aliphatic attach] |
-1.4148 |
-1.4148 |
Frag |
2 |
-NH- [aliphatic attach] |
-1.4962 |
-2.9924 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
1 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-0.5236 |
Frag |
1 |
-N=C [aliphatic attach] |
-0.0010 |
-0.0010 |
Factor |
1 |
-O-CO-C-N-CO- [no aromatic attach] cor. |
0.5000 |
0.5000 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 6.1148
Description of key information
The log Pow for component 1 was estimated to be -0.7174.
The log Pow for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.
The log Pow for component 3 (24 carbon atoms within the molecule) was estimated to be 6.1148.
Key value for chemical safety assessment
Additional information
The Log octanol-water partition coefficient (log P) of the test material was estimated using the Log Octanol‑Water Partition Coefficient Program (KOWWIN version 1.68, US EPA).
As the test material is made up of multiple components, containing DL-PCA and various chain length esters, a range of carbon chain lengths has been used to calculate the log P for the test material.
The log Pow for component 1 was estimated to be -0.7174.
The log Pow for component 2 (16 carbon atoms within the molecule) was estimated to be 2.1860.
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.
