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EC number: 604-638-6 | CAS number: 148520-82-5
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 26 July 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Formal testing could not be conducted as the test substance is immiscible in water. Therefore, estimation by visual solubilities is reported
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch n°: CLW0022448
- Analytical purity: 100%
- Expiration date: no data
- Storage condition: no data - Key result
- Type:
- log Pow
- Partition coefficient:
- >= 3.61
- Remarks on result:
- other: As the test item was immiscible in water, formal testing could not be determined. Estimation by visual solubility determination was reported.
- Conclusions:
- The partition coefficient (log Pow) of the test item was determined to be > 3.61.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- 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
EPI Suite KOWWIN
2. MODEL (incl. version number)
v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C30 H54 O3 S1 Na1
SMILES Notation: CCCCCCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
It was not possible to determine the partition coefficient experimentally. The partition coefficient was estimated by using quantitative structure-activity relationship (QSAR) methods.
Full details can be find in the software package KOWWIN v1.68, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA. The model applies the following methodology to generate predictions:
- Atom/fragment contribution method
- The model and the training and validation sets are published by US Environmental Protection Agency (USA). The experimental Log Kow values in the training set and validation set were measured using one or more methods equivalent or similar to the following guidelines:
- Shake Flask method (OECD TG 107)
- HPLC method (OECD TG 117)
- Slow Stirring method (OECD TG 123)
- Relevant EU (1992 as amended) and US EPA OPPTS (1982 as amended) and ASTM (1993) methods may be also used where appropriate.
A full list of experimental Log Kow reference citations is provided in the KOWWIN help menu with additional reference citations.
5. APPLICABILITY DOMAIN
The applicability domain of the model can be described based on the training and test (external validation) set it was developed on:
Data Minimum molecular weight Maximum molecular weight Number of instances Average MW
Training set 18.02 719.92 2447 199.98
Test (external validation) set 27.03 91.15 10946 259.98
The molecular weight of the test substance is 502 which falls within the boundaries of the training set.
6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the model. - Principles of method if other than guideline:
- The partition coefficient of the test substance was estimated using EPI Suite v4.11 QSAR method.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.82
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- Although no temperature and pH were reported it can be assumed that the data reflects ambient temperature and neutral pH.
- Conclusions:
- The partition coefficient was estimated by using quantitative structure-activity relationship (QSAR) methods. The partition coefficient estimated from the EPI Suite v4.11 QSAR method conducted was 7.82.
Referenceopen allclose all
Table: Estimation of partition coefficient
Solvent |
Mass of sample (mg) |
Solvent volume (mL) |
Predicted solubility (mg/L) |
Log P |
Water |
0.55 |
1000 |
< 0.55 |
> 3.61 |
Octanol | 22.26 | 10 | 2.23 |
Log Kow (version 1.68 estimate): 7.82
SMILES : CCCCCCC(CCCC)c1ccc(C(CCCC)CCCCCC)cc1S(=O)(=O)O[Na]
CHEM :
MOL FOR: C28 H49 O3 S1 Na1
MOL WT : 488.75
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -SO2-O [sulfonate, aromatic attach] |-0.3650 | -0.3650
Factor| 1 | S-O-{Na,K,Li} [coef*(1+0.3*(NUM-1))] |-4.5800 | -4.5800
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 7.8176
Description of key information
The calculated partition coefficient using quantitative structure-activity relationship (QSAR) methods performed on the main constituent was obtained. The partition coefficient estimate from the EPI Suite v4.11 QSAR method conducted was 7.82 which is considered reliable with restrictions (K2) in a key approach. Based on a GLP guideline study (Dekra, 2018) using the shake flask method according to EU method A.8 and OECD guideline 107, the partition coefficient (log Pow) of the test item was determined to be >3.61. Formal testing could not be conducted as the test substance is immiscible in water. Therefore, an unbounded value as estimation from the visual solubilities is reported and the supporting study was assigned to be reliable with restrictions (K2).
In conclusion, the partition coefficient is estimated to be high (log Pow 7.82, calculated based on QSAR methods).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.82
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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