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EC number: 442-730-6 | CAS number: 35132-93-5
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- November 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:
- Testing of the active component (C-Quart) is impossible, since the active component cannot be isolated without decomposition and does not exist in a pure form. In addition, Commission Regulation (EC) No 440/2008 (test method A.8) states for ionisable substances that testing should only be performed on the non-ionised form. This is not meaningful in the present case, since C-Quart exists in an ionised form at any relevant pH (at least up to pH10). Finally, Commission Regulation (EC) No 440/2008 (test method A.8) states that the shake flask method is applicable to substances with a log Kow of -2 to 4, while the HPLC method is applicable to substances with a log Kow of 0 to 6. Since estimates indicated a log Kow < -2, none of the experimental approaches in EU test method A.8 appeared meaningful.
Therefore, several calculation/estimation approaches were applied in agreement with Regulation (EC) No 1907/2006 (Annex VII, column 2) and Commission Regulation (EC) No 440/2008 (test method A.8, Appendix 1) to derive a log Kow value for C-Quart. - Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.8
- Version / remarks:
- Calculation/estimation methods are part of EU Method A.8, Appendix 1
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Due to the limitations discussed above, log Kow was estimated using KOWWIN software (version 1.68) as implemented in U.S.EPA’s EpiSuite™. This model calculates log Kow based on the chemical fragments present in the molecule. KOWWIN represents a well-documented, peer-reviewed model for estimating log Kow and full model documentation is available in the help file of the software.
This documentation reports correlation coefficients (R2) of 0.982 and 0.943, respectively, for the training (N= 2 447) and the validation set (N=10 946). The standard deviations are reported to be 0.217 (training set) and 0.479 (validation set). - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Test material information refers to the active component, for which QSAR was applied.
SMILES protonated form: CC(O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)O
SMILES used in EpiSuite™: CC(O)CN(C)(C)CCCCCCN(C)(C)CC(C)O
EpiSuite™ is unable to process protonated SMILES notations. Therefore, a transformed SMILES notation was entered, ensuring that the critical fragment (N 5+) is correctly identified. - Key result
- Type:
- log Pow
- Partition coefficient:
- -7.45
- Temp.:
- 20 °C
- pH:
- 1 - 10
- Type:
- log Pow
- Partition coefficient:
- -7.2
- Temp.:
- 20 °C
- pH:
- 1 - 10
- Type:
- log Pow
- Partition coefficient:
- -0.846
- Temp.:
- 20 °C
- pH:
- 1 - 10
- Details on results:
- Estimated values are given for an assumed test temperature of 20 °C and the pH range of 1-10, since the test substance exists in a ionised state at these pH values.
See below for details. - Conclusions:
- Log Kow is estimated to be -7.45 by the valid and well-documented KOWWIN model (v. 1.68).
- Executive summary:
Due to the nature of the substance, log Kow could not be determined experimentally. Log Kow was therefore estimated with KOWWIN (v. 1.68), a valid well-documented model. The log Kow is estimated by KOWWIN to be -7.45, a value supported by additional considerations.
Both the key value derived and supporting information show that log Kow is below the cut-off values for bioaccumulation in aquatic (log Kow > 4.5) or air-breathing organisms (log Kow > 2 (and log Koa > 5)) according to the ECHA Guidance on PBT/vPvB assessment (v. 3.0, June 2017).
Reference
The following table shows the input and output of KOWWIN:
Log Kow (version 1.68 estimate): -7.45 SMILES: CC(O)CN(C)(C)CCCCCCN(C)(C)CC(C)O MOL FOR: C16 H38 N2 O2 MOL WT : 290.49
|
||||||
TYPE |
NUM |
FRAGMENT |
DESCRIPTION |
COEFF |
VALUE |
|
Frag |
6 |
-CH3 |
[aliphatic carbon] |
0.5473 |
3.2838 |
|
Frag |
8 |
-CH2 |
[aliphatic carbon] |
0.4911 |
3.9288 |
|
Frag |
2 |
-CH |
[aliphatic carbon] |
0.3614 |
0.7228 |
|
Frag |
2 |
-OH |
[hydroxy, aliphatic attach] |
-1.4086 |
-2.8172 |
|
Frag |
2 |
>N< |
[+5 valence; single bonds;no H attach] |
-6.6000 |
-13.2000 |
|
Factor |
1 |
|
Multi-alcohol correction |
0.4064 |
0.4064 |
|
Const |
|
|
Equation Constant |
|
0.2290 |
|
|
|
|
|
Log Kow = |
-7.4464 |
KOWWIN estimates a log Kow for C-Quart of -7.45. The KOWWIN output illustrates that the chemical structure does not correctly represent C-Quart with the two positively charged nitrogen atoms. KOWWIN is not able to properly represent the structural formula, but correctly identifies the fragment as ‘>N< +5’ without a hydrogen atom attached.
It is also obvious that this fragment is largely responsible for the low log Kow estimated. As is evident from the extract of the help file of KOWWIN (see below), this fragment was represented in the training set (14 substances) and the validation set (92 substances), as shown in the following table.
Frequency of occurrence of fragments in the training and validation sets of the KOWWIN model*
Fragment |
Descriptor |
Training Set |
Validation Set |
||
Max |
Number |
Max |
Number |
||
-CH3 |
[aliphatic carbon] |
13 |
1 401 |
20 |
7 413 |
-CH2 |
[aliphatic carbon] |
18 |
1 083 |
28 |
7 051 |
-CH |
[aliphatic carbon] |
16 |
460 |
23 |
3 864 |
-OH |
[hydroxy, aliphatic attach] |
6 |
187 |
9 |
1 525 |
>N< |
[+5 valence; single bonds;no H attach] |
1 |
14 |
1 |
92 |
* Max: Maximum number of the fragment that occurs in any individual substance; Number: Number of individual substances having the fragment in the dataset
While the >N< fragment is represented in the training and validation sets by an adequate number of substances, the maximum number of this fragment in any substance in both the training and validation set was 1. This introduces some uncertainty in the estimate for C-Quart, which contains two of these fragments.. If only one >N< fragment is counted, the log Kow would be -0.846.
Additional calculations using Chemaxon software identified a log P (identical to log Kow) of -7.2. The method used for calculating LogP in the Chemaxon software is also based on fragments with predefined values, with the final log P value being the sum of values for all fragments. The methodology and datasets are published in the literature[1].
Log D values (apparent log Kow at specified pH values) also identified a value of -7.2 at pH values up to at least 10. Further documentation on the software is available on Chemaxon’s website[2]. The examples described in this documentation include a quaternary ammonium compound.
References:
[1] Viswanadhan, V. N. et al.: J.Chem.Inf.Comput.Sci., 1989, 29, 3, 163-172; Klopman, G. et al.: J.Chem.Inf.Comput.Sci., 1994, 34, 752-781
[2] https://docs.chemaxon.com/display/docs/LogP+and+logD+calculations, accessed November 2017.
Description of key information
Since the active component (C-Quart) cannot be isolated without decomposition and does not exist in a pure form, log Kow for the active component was estimated by QSAR. Log Kow is estimated to be -7.45 by the valid and well-documented KOWWIN model (v. 1.68).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -7.45
- 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.
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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