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EC number: 291-813-1 | CAS number: 90480-76-5
- 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:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2015
- 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
Model: KOWWIN v.1.68
Submodel: n-octanol/water partition coefficient
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- CGE-PMDA adduct CC(CN)CCCNCC(O)COc1ccccc1C
- Bis CGE-PMDA adduct Cc1ccccc1OCC(O)CNCCCC(C)CNCC(O)COc1ccccc1C
- Tris CGE-PMDA adduct Cc1ccccc1OCC(O)CNCC(C)CCCN(CC(O)COc1ccccc1C)C(O)COc1ccccc1C
- CGE-water (Diol): Cc1ccccc1OCC(O)CO
- CGE-impurity Cc1ccccc1OCC(O)COc1ccccc1C
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KOWWIN uses a “fragment constant” methodology to predict Log Kow. 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 Kow estimate.
4. APPLICABILITY DOMAIN
Descriptor domain:
- Training Set Molecular weights (MW): 18.02 ≤ MW ≤ 719.92 [g·mol-1]
- Validation Molecular weights (MW): 27.03 ≤ MW ≤ 99..15 [g·mol-1]
MWs of the components of CGE-PMDA range from 116 to 595 g·mol-1.
5. ADEQUACY OF THE RESULT
The predications are considered reliable because the estimated Log KOW values for the analogues are consistent with the experimental data. In addition, KOWWIN is considered reliable within the domain based on the correlation between the experimental and KOWWIN estimated Log KOW values presented by the developers. - Qualifier:
- no guideline followed
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.99
- Remarks on result:
- other: calculated geometric mean
- Type:
- log Pow
- Partition coefficient:
- 1.97
- Remarks on result:
- other: Constituent: 1CGE-1MPMD adduct (CAS 1617528-43-4)
- Remarks:
- name in report: CGE-PMDA adduct
- Type:
- log Pow
- Partition coefficient:
- 4.08
- Remarks on result:
- other: Constituent: 2CGE-1MPMD adduct (CAS 1617528-45-6)
- Remarks:
- name in report: Bis CGE-PMDA adduct
- Type:
- log Pow
- Partition coefficient:
- 1.41
- Remarks on result:
- other: Impurity: mephenesin (CAS 59-47-2)
- Remarks:
- name in report: CGE-water (Diol)
- Type:
- log Pow
- Partition coefficient:
- 3.85
- Remarks on result:
- other: Impurity: di-CGE (CAS 17181-49-6)
- Remarks:
- name in report: CGE-impurity
- Type:
- log Pow
- Partition coefficient:
- 5.52
- Remarks on result:
- other: Impurity: 3CGE-1MPMD adduct (no CAS)
- Remarks:
- name in report: Tris CGE-PMDA adduct
- Conclusions:
- The calculated geometric mean log Kow of CGE-PMDA adduct is 2.99.
- Executive summary:
The n-octanol/water partition coefficients (KOW, also known as POW) of CGE-PMDA adduct, Bis CGE-PMDA adduct, Tris CGE-PMDA adduct, CGE-water (Diol) and CGE-impurity (refer to molecular structures in Section 1.4) were estimated using quantitative structure-activity relationship (QSAR). The molecular weights of these compounds were 280, 445, 609, 182 and 272 g/mol, respectively. The logarithm of KOW(Log KOW, also known as Log POW) was calculated for these molecular structures separately using QSAR model KOWWIN (v1.68, U.S. EPA 2010). KOWWIN uses a “fragment constant” methodology to predict LogKOW. 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 KOW estimate. KOWWIN was chosen due to its estimation accuracy and its transparency of the model and training set.
The simplified molecular input line entry system (SMILES) codes for these compounds wereused as the input for the KOWWIN model. The estimated LogKOWvalues forCGE-PMDA adduct, Bis CGE-PMDA adduct, Tris CGE-PMDA adduct, CGE-water (Diol) and CGE-impuritywere 1.97, 4.08, 5.52, 1.41 and 3.85, respectively. These estimations by KOWWIN are deemed reliable because the unknowns are within the estimation domain of the model, and estimated Log KOW values of structural analogues of these molecules agree well with existing experimental data. It is with high confidence to conclude that the Log KOW of CGE-PMDA adduct, Bis CGE-PMDA adduct, Tris CGE-PMDA adduct, CGE-water (Diol) and CGE-impurity were 1.97, 4.08, 5.52, 1.41 and 3.85, respectively.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- June 2017 - August 2017
- 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:
- not specified
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- not specified
- 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:
- 2.95
- Temp.:
- 20 °C
- Remarks on result:
- other: geometric mean of six results
- Type:
- log Pow
- Partition coefficient:
- 1.41
- Temp.:
- 20 °C
- pH:
- 5.99
- Remarks on result:
- other: Peak 1
- Type:
- log Pow
- Partition coefficient:
- 2.16
- Temp.:
- 20 °C
- pH:
- 5.99
- Remarks on result:
- other: Peak 2
- Type:
- log Pow
- Partition coefficient:
- 3.16
- Temp.:
- 20 °C
- pH:
- 5.99
- Remarks on result:
- other: Peak 3
- Type:
- log Pow
- Partition coefficient:
- 3.37
- Temp.:
- 20 °C
- pH:
- 5.99
- Remarks on result:
- other: Peak 4
- Type:
- log Pow
- Partition coefficient:
- 3.37
- Temp.:
- 20 °C
- pH:
- 5.99
- Remarks on result:
- other: Peak 5
- Type:
- log Pow
- Partition coefficient:
- 4.64
- Temp.:
- 20 °C
- pH:
- 5.99
- Remarks on result:
- other: Peak 6
- Details on results:
- The tested substance contains six constituents. The logPow has been determined for all six by the HPLC-method.
- Conclusions:
- The partition coefficient of the test item at pH 6.0 has been determined to be in the range 25.7 to 4.31 x 104, log10 Pow in the range 1.41 to 4.64.
The geometric mean of the partition coefficients of six constituents is 2.95, at 20°C. - Executive summary:
Partition Coefficient (n-Octanol/Water). In the range 25.7 to 4.31 x 104, log10 Pow in the range 1.41 to 4.64, at pH 6.0, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Referenceopen allclose all
The breakdown of log Pow vs HPLC peak area% is as follows:
Peak |
log Pow |
Area% |
1 |
1.41 |
50.7 |
2 |
2.16 |
1.2 |
3 |
3.16 |
2.4 |
4 |
3.37 |
1.9 |
5 |
4.39 |
2.1 |
6 |
4.64 |
41.7 |
Description of key information
The reported Log Pow has been determined by the geometric mean of the low Pow of six constituents in the test substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.95
- 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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