Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 607-988-8 | CAS number: 2668-75-9
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Nov 1998
- Reliability:
- 1 (reliable without restriction)
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.41
- Temp.:
- 25 °C
- pH:
- >= 7
- Details on results:
- The log Pow value of the test compound is calculated from its log k', slope b and intercept a of the calibration line to be
Iog Pow = 2.41 (95 % confidence limits = 2.16 - 2.67)
This result differs from the result of a preliminary test log Pow = 3.17 (with warning for possible anomalous behaviour), which is obtained by calculation with the computer program CLOGP (version 3.4, Pomona College, Medical Chemistry Project, Claremont, USA). This method is based on the summation of molecular increments to the total log Pow of the substance. - Conclusions:
- Iog Pow = 2.41 (95 % confidence limits = 2.16 - 2.67)
- Executive summary:
The n-octanol/water partition coefficient of ZK 5560 was determined according to EU Testing Guideline A.8. (HPLC method based on OECD guideline no. 117)
log Pow = 2.41 (95 % confidence limits 2.16 - 2.67).
This method is based on the correlation of the reversed phase retention data of the test compound with those of reference compounds with known log P ow values.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.11: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.24
- Conclusions:
- The QSAR determination of the logarithmic octanol-water partition coefficient for the substance using the model KOWWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 3.24 of the substance. The predicted value can be considered reliable yielding a useful result for further assessment.
- Executive summary:
The logarithmic octanol-water partition coefficient (log Kow) for the substance was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The log Kow was estimated to be 3.24. The predicted value can be considered reliable yielding a useful result for further assessment.
Referenceopen allclose all
Validity of model:
1. Defined Endpoint:Octanol-water partition coefficient
2. Unambiguous algorithm:The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied:
Fragment | Fragment Description |
-CH3 | [aliphatic carbon] |
-CH2- | [aliphatic carbon] |
-CH | [aliphatic carbon] |
=CH- or =C< | [olefinc carbon] |
-C (=O)- | [carbonyl, aliphatic attach] |
-C (=O) O | [ester, aliphatic attach] |
-tert Carbon | [3 or more carbon attach] |
-C (=O)- | [carbonyl, olefinic attach] |
The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.
3. Applicability domain:With a molecular weight of 368.48 g/mole the substance is within the range of the training set (18.02 - 719.92 g/mole) as well as in the range of the validation set (27.03 - 991.15 g/mole).
4. Statistical characteristics:Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.
5. Mechanistic interpretation:The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.
6. Adequacy of prediction:The result for the substance falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The log Pow of the substance of 2.41 was determined in a study according to EU Method A.8.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.41
- at the temperature of:
- 25 °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.