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EC number: 203-321-6 | CAS number: 105-67-9
- 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
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached justification' for QPRF containing methodology and domain evaluation details.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The partition coefficient (log Kow) value for the test substance were estimated using the KOWWIN v.1.68. program in EPI SuiteTM v4.11. The log Kow values were predicted for the main constituent and the impurity (present at >0.1%) using SMILES codes as the input parameter.
- Type of method:
- other: Fragment constant method
- Partition coefficient type:
- other: QSAR prediction
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.61
- Remarks on result:
- other: predicted value of the main constituent
- Remarks:
- KOWWIN v.1.69. EPI SuiteTM v4.11
- Type:
- log Pow
- Partition coefficient:
- 3.15
- Remarks on result:
- other: predicted value for the impurity
- Remarks:
- using KOWWIN v.169 of EPI Suite TM v.4.11
- Conclusions:
- Using the fragment constant method, of KOWWIN V.1.68 program of EPI SuiteTM, the partition coefficient (log Kow) value fof the main constituent and the impurity were predicted to bee of 2.61 and 3.15 respectively.
- Executive summary:
The partition coefficient (log Kow) value for the test substance was predicted using the fragment constant method, of KOWWIN v.1.68 program. The log Kow values of the main constituent as well as the impurity (present above 0.1%) were predicted using SMILES codes as the input parameter. Using the fragment constant method, the log Kow values for the main constituent and the impurity were predicted to be 2.61 and 3.15 respectively (US EPA, 2021), suggesting moderate lipophilicity. The predictions were assessed to be within the molecular and structural domains. Further, considering the similarity between predicted and the experimental values for the three nearest structural analogues the overall predictions for the constituents can be considered to be accurate with low uncertainty.
Reference
Table 1: Log Kow predictions: Fragment constant method
Constituents |
Mean/adjusted conc |
Log KOW |
Domain evaluation |
2,4-xylenol |
99.50 % |
2.61 |
MW (ID), Structural fragments (ID)
|
2,4,6-trimethylphenol |
0.50 % |
3.15 |
MW (ID), Structural fragments (ID) |
Details on results:
2,4-xylenol
Log Kow(version 1.69 estimate): 2.61 | ||||||||
Experimental Database Structure Match: | ||||||||
Name : 2,4-DIMETHYLPHENOL | ||||||||
CAS Num : 000105-67-9 | ||||||||
Exp Log P: 2.30 | ||||||||
Exp Ref : HANSCH,C ET AL. (1995) | ||||||||
SMILES : Cc1ccc(O)c(C)c1 | ||||||||
CHEM : | ||||||||
MOL FOR: C8 H10 O1 | ||||||||
MOL WT : 122.17 | ID | 720 | ||||||
-------+-----+--------------------------------------------+---------+-------- | ||||||||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | ||||||||
-------+-----+--------------------------------------------+---------+-------- | ||||||||
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | ID | 13 | ||||||
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | ID | 24 | ||||||
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802 | ID | 3 | ||||||
Const | | Equation Constant | | 0.2290 | ||||||||
-------+-----+--------------------------------------------+---------+-------- | ||||||||
Log Kow = 2.6074 |
2,4,6-trimethylphenol
Log Kow(version 1.69 estimate): 3.15 | ||||||||
Experimental Database Structure Match: | ||||||||
Name : 2,4,6-TRIMETHYLPHENOL | ||||||||
CAS Num : 000527-60-6 | ||||||||
Exp Log P: 2.73 | ||||||||
Exp Ref : SANGSTER (1993) | ||||||||
SMILES : Cc1cc(C)c(O)c(C)c1 | ||||||||
CHEM : | ||||||||
MOL FOR: C9 H12 O1 | ID | 720 | ||||||
MOL WT : 136.20 | ||||||||
-------+-----+--------------------------------------------+---------+-------- | ||||||||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | ||||||||
-------+-----+--------------------------------------------+---------+-------- | ||||||||
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | ||||||
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | ID | 24 | ||||||
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802 | ID | 3 | ||||||
Const | | Equation Constant | | 0.2290 | ||||||||
-------+-----+--------------------------------------------+---------+-------- | ||||||||
Log Kow = 3.1547 |
Description of key information
The partition coefficient of the test substance was predicted using the KOWWIN v.1.68 module of EPI SuiteTM V.4.11 (US EPA, 2021)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.61
Additional information
The Partition coefficient (log Kow) value for main constituent and the impurity were predicted to be 2.61 and 3.15 respectively, suggesting a moderate lipophilicty potential for the test substance. Further, considering that the predictions for the main constituent and the impurity are in the same range, the value corresponding to the main constituent has been considered further for hazard/risk assessment.
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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