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EC number: 248-468-7 | CAS number: 27458-90-8
- 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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: This QSAR result cannot be backed by an experimental value, given the very high logKow involved outside domain of applicability of current methods
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation. A journal article by Meylan and Howard (1995) describes the program methodology. KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 12.45
- Temp.:
- 20
- pH:
- ca. 7
- Remarks on result:
- other: calculated
- Conclusions:
- logKow > 12
- Executive summary:
KOWWIN calculates a logKow = 12.4553 for Disulfide, di-tert-dodecyl, with the default structure linked to the CAS number 27458 -90 -8. A more ramified structure gives close results.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017-03-07 to 2017-03-28
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 55 °C
- pH:
- 7.5
- Conclusions:
- The partition coefficient log Kow of the test item was experimentally measured in accordance with OECD testing 117 guideline with GLP compliance.
The partition coefficient log Kow of the test item is >6.5. - Executive summary:
The partition coefficient log Kow of the test item was experimentally measured in accordance with OECD testing 117 guideline with GLP compliance.
The partition coefficient log Kow of the test item is >6.5.
Referenceopen allclose all
Log Kow(version 1.68 estimate): 12.46
SMILES : CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
CHEM : Polysulfides, di-tert-dodecyl
MOL FOR: C24 H50 S2
MOL WT : 402.79
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576
Frag | 1 | -SS- [disulfide] | 0.5497 | 0.5497
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 12.4553
The determination of the HPLC retention times of the test item and of the analytical reference items was made twice. A calibration curve (R² = 0.9959) was constructed from the retention time data of the dead time and analytical reference items.
The capacity factors (k') were calculated using the following equation: ki’ = (tr – t0) / t0
where
ki’ is the capacity factor of compound i
tri is the retention time of compound i
t0 is the dead volume time
The partition coefficient of the test item was determined using the equation below with reference to the calibration: log Kow= m.log k’ + b
where
k’is the capacity factor of the test item
m and b the coefficients of the calibration curve
Log10Kow values of the reference standards are those quoted in Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Description of key information
A study performed according to the HPLC method showed that the log Kow of all the constituents of the substance are all higher than 6. Gancet (2008) showed the same pattern with di-tert-dodecyl polysulfides which is used as a source read-across substance for other endpoints of the present dossier. The Log Pow of di-tert-dodecyl disulfide was estimated around 12.5 according to a validated QSAR.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 12.5
- 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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