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Diss Factsheets
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EC number: 942-166-5 | 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- August 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPIWEB 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
CC(C)CCCCCCCCCCCCCCC(O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
OC(CCCCCCCCCCCCCCCCCCC(O)=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCC(O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCC(O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCCCC(C)C
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds.
- Unambiguous algorithm: described in Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Defined domain of applicability: Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98
Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Total Training Set Statistics:
number in dataset = 2447
correlation coef (r2) = 0.982
standard deviation = 0.217
absolute deviation = 0.159
avg Molecular Weight = 199.98
- Mechanistic interpretation: KOWWIN uses a "fragment constant" methodology to predict log P
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The structures used for calculation of LogPow exhibit only fragments, which are covered by the Model: -CH3, -CH2-, -CH, -C(=O)O.
The molecular weight of the majority of structures used for calculation is slighly above the Molecular weights of compounds of Trainign and Validation set.
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The predicted Endpoint is the LogPow and is identical to the endpoint for which information is required - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation using the Software Epiweb 4.1
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- As calculation is performed, no specific details apply.
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 21.23
- Temp.:
- 20 °C
- pH:
- ca. 7
- Details on results:
- The presented value represents the lowest log Pow, calculated for the compound with 1 Glycerol and 3 Eicosandioate and having a molecular weight of 1067 g/mol.
- Conclusions:
- The log Pow of Nomcort SG was calculated, based on selected compounds, to be at least 21.
- Executive summary:
The log Pow of Nomcort SG was determined by using the QSAR Tool Kowwin 1.68. provided by the software Epiweb 4.1.
Compounds of Nomcort SG were used, which make up 70% of the substance, and can be generally described as being constituted of
1 Glycerol residue with 3 residues of either Behenate, Isostearate or Eicosandioate.
The smiles notation was generated for all of these compounds and used to calculate the log Pow.
The lowest log Pow (21.23) was resulted for the compound Glycerol with 3 Eicosandioate residues
Reference
Table of compounds with calculated log Pow
MW | smiles | calculated Log Pow (KOWWIN v1.68) |
1059,825 | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | 29,83 |
893,517 | CC(C)CCCCCCCCCCCCCCC(O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C | 22,36 |
1067,625 | OC(CCCCCCCCCCCCCCCCCCC(O)=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O | 21,23 |
1005,733 | CCCCCCCCCCCCCCCCCCCCCC(O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC | 26,44 |
1049,742 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCCCCCCC | 25,77 |
949,625 | CCCCCCCCCCCCCCCCCCCCCC(O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C | 24,4 |
951,553 | CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCCCC(C)C | 22,18 |
1065,697 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCCCCCC(O)=O | 23,45 |
1009,589 | CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCC(O)=O | 21,41 |
1007,661 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(O)CCCCCCCCCCCCCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC(C)C | 24,22 |
Description of key information
QSAR calculation for the lower molecular weight compounds of Nomcort SG.
The key value represents the lowest value obtained.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 21.23
- at the temperature of:
- 20 °C
Additional information
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.
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