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EC number: 431-540-9 | CAS number: 170573-32-7
- 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:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) 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 background material section' 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 was estimated using the group contributions methodology of Molinspiration (miLogP2.2 - November 2005). The log Kow value for test substance was predicted using SMILES codes as the input parameter.
- Type of method:
- other: Group contributions
- Partition coefficient type:
- other: QSAR prediction
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 7.14
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- Molinspiration (miLogP2.2)
- Conclusions:
- Using the group contribution method, of Molinspiration (miLogP 2.2), the partition coefficient (log Kow) value for test substance was predicted to be 7.14.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, IsoC18 MIPA was predicted using the group contribution method, of Molinspiration (miLogP 2.2) program. The log Kow value for test substance was predicted using SMILES codes as the input parameter. Using the group contribution method, the Log Kow values for the individual constituents of the test substance was predicted to be 7.14. The constituent meets the molecular weight and log Kow descriptor domain criteria. Overall, considering either the log Kow predictions for the constituent, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore the log Kow predictions for the test substance using Molinspiration (miLogP 2.2), can be considered to be reliable with moderate confidence.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From April 26, 1999 to June 08, 1999
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - 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:
- >= 3.3 - <= 7
- Temp.:
- 20 °C
- Remarks on result:
- other: the log Pow is given for the compounds represented in three main peaks
- Remarks:
- pH: not specified
- Details on results:
- The chromatography of the test substance resulted in several peaks each with a reproducible retention time. This was caused by the test substance, which is a mixture of different isomeric compounds and impurities. Therefore, the log Pow (range) was calculated or extrapolated from the calibration equation for the compounds represented in three main peaks. The HPLC method was considered to be suitable for the purpose of the study. Based on the chromatographic data, the test substance was considered to be stable during the test procedure.
The log Pow range of the test substance was calculated with reference to the linear regression (log k’ vs. log Pow) of the reference compounds. The individual values for the three main compounds were log Pow1 = 3.3, log Pow2 = 6.0 and log Pow3 = 7.0. In conclusion, the partition coefficient (n-octanol/water) of the test substance was determined to be in the range log Pow = 3.3 to 7.0 using the HPLC method. - Conclusions:
- Under the study conditions, the partition coefficient (log Pow) was determined to be in the range of 3.3 - 7.0 at 20°C.
- Executive summary:
A study was conducted to determine the partition coefficient of the test substance, IsoC18 MIPA (94.1% active), according to OECD Guidelines 107 and 117 and EU Method A.8, in compliance with GLP. Under the study conditions, the partition coefficient (log Pow) was determined to be in the range of 3.3 - 7.0 at 20°C (Tognucci, 1999).
- 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, but not (completely) 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 background material section' 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 constituent 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:
- ca. 6.53
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- KOWWIN v.1.68. EPI SuiteTM v4.11
- Conclusions:
- Using the fragment constant method, of KOWWIN V.1.68 program of EPI SuiteTM, the partition coefficient (log Kow) value for test substance was predicted to be 6.53.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, IsoC18 MIPA was predicted using the fragment constant method, of KOWWIN V.1.68 program. The log Kow values for the constituent were predicted using SMILES codes as the input parameter. Using the fragment constant method, the log Kow value for the test substance was predicted to be 6.53. The constituent meets the molecular weight and structural fragment descriptor domain criteria. Overall, considering either the individual log Kow predictions for the constituent, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore the log Kow predictions for the test substance using KOWWIN v1.69 can be considered to be reliable with moderate confidence.
- 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, but not (completely) 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 background material section" 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 efficient partition alogorith (EPA) associative neural network (ASNN) method of the ALOGPS v.2.1 program from the Virtual Computational Chemistry Laboratory. Since the test substance is a UVCB, the Log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Associative neural network method (ALOGPS v.2.1)
- Partition coefficient type:
- other: QSAR
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 6.41
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- ALOGPS v.2.1
- Conclusions:
- Using the Efficient Partition Alogorithm (EPA) and Associative Neural Network (ASNN) based regression equations from ALOGPS V.2.1, the partition coefficient (log Kow) value for test substance was predicted to be 6.41.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, IsoC18 MIPA was predicted using the EPA and ASNN based regression equations from ALOGPS V.2.1. The log Kow values for test substance were predicted using SMILES codes as the input parameter. Using the Associative neural network method, the log Kow values for the test substance was predicted to be 6.41 (original estimates). The constituent meets the E-indices,molecular weight and number of non-hydrogen atoms descriptor domain criteria. Overall, considering either the log Kow predictions for the constituent, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore log Kow predictions for the test substance using ALOGPS v.2.1 can be considered to be reliable with moderate confidence.
Referenceopen allclose all
Description of key information
The partition coefficient was determined according to OECD Guidelines 107 and 117 and EU Method A.8 (HPLC method).
Weighted average partition coefficient values for the substance were also modelled using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the group contribution method of Molinspiration (miLogP 2.2) and the efficient partition algorithm and associative neural network-based regression equations from ALOGPS V.2.1.
The measured log Kow was retained as key value for risk assessment purposes.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7
- at the temperature of:
- 20 °C
Additional information
Using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 6.53.
According to the group contribution method of Molinspiration (miLogP 2.2), the weighted average log Kow was 7.14.
According to the efficient partition algorithm and associative neural network-based regression equations from ALOGPS V.2.1, the weighted average log Kow was 6.41.
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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