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EC number: 246-045-1 | CAS number: 24157-81-1
- 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
- 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)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: EU A.24 (Partition Coefficient (n-octanol / water), HPLC method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Landesamt für Umwelt, Mainz, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 25 °C
- pH:
- ca. 4
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.08
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach or as supporting information, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.5b36
2. MODEL (incl. version number)
ALogP Model v. 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: VEGA v1.1.5b36
- Model(s) used: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9961 compounds) has been considered, setting all molecules as belonging to the test set.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5.13
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach or as supporting information, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.5b36
2. MODEL (incl. version number)
MLogP Model v. 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: VEGA v1.1.5b36
- Model(s) used: MLogP Model version 1.0.0
The model is based on the the Moriguchi LogP (MLogP) and consists of a regression equation based on 13 structural parameters as described in: I. Moriguchi, S. Hirono, Q. Liu, I. Nakagome, and Y. Matsushita, Chem. Pharm. Bull. 1992, 40, 127-130; I. Moriguchi, S. Hirono, I. Nakagome, H. Hirano, Chem. Pharm. Bull. 1994, 42, 976-978. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9961 compounds) has been considered, setting all molecules as belonging to the test set.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 5
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
Referenceopen allclose all
Measurement Data
The retention times which were recorded for the reference items are presented in the following table.
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Thiourea |
1.358 |
1.350 |
1.358 |
1.358 |
1.358 |
1.350 |
Acetophenone |
2.100 |
2.100 |
2.100 |
2.100 |
2.100 |
2.100 |
Naphthalene |
3.642 |
3.650 |
3.642 |
3.642 |
3.642 |
3.650 |
Diphenyl ether |
4.267 |
4.275 |
4.267 |
4.267 |
4.267 |
4.283 |
Phenanthrene |
5.350 |
5.358 |
5.350 |
5.358 |
5.358 |
5.367 |
Fluoranthene |
6.650 |
6.658 |
6.650 |
6.658 |
6.650 |
6.667 |
Triphenylamine |
9.675 |
9.692 |
9.683 |
9.692 |
9.692 |
9.708 |
4,4’-DDT |
12.308 |
12.325 |
12.317 |
12.325 |
12.317 |
12.342 |
Calculated Values
For each reference item, the calculated capacity factors are presented in the following table.
Compound |
Retention Time Mean |
Retention Time Standard Deviation |
Retention Time Relative Standard Deviation |
k |
|
min. |
min. |
% |
|
Thiourea |
1.356 |
0.004 |
0.317 |
0 |
Acetophenone |
2.100 |
0.000 |
0.000 |
0.5492 |
Naphthalene |
3.644 |
0.004 |
0.118 |
1.6885 |
Diphenyl ether |
4.271 |
0.007 |
0.163 |
2.1506 |
Phenanthrene |
5.357 |
0.006 |
0.117 |
2.9518 |
Fluoranthene |
6.656 |
0.007 |
0.102 |
3.9098 |
Triphenylamine |
9.690 |
0.011 |
0.114 |
6.1486 |
4,4’-DDT |
12.322 |
0.011 |
0.092 |
8.0902 |
log POW / log k
The values for log k and log POW of the reference items are presented in the following table:
Compound |
log k |
log POW |
Acetophenone |
-0.2603 |
1.70 |
Naphthalene |
0.2275 |
3.60 |
Diphenyl ether |
0.3326 |
4.20 |
Phenanthrene |
0.4701 |
4.50 |
Fluoranthene |
0.5922 |
5.10 |
Triphenylamine |
0.7888 |
5.70 |
4,4’-DDT |
0.9080 |
6.50 |
Correlation Results
Dead time is 1.356 ± 0.004 minutes, with RSD (relative standard deviation) 0.3%.
The RSD of the retention times of the reference items were all below 0.2 %.
Equation of the regression: log k = 0.2497 * log POW – 0.6796 with a coefficient of determination r2 = 0.9941
Test Item 2,6-diisopropyl naphthalene
Measurement Data
The retention times of the test item are presented in the following table:
Measurement |
RT (min.) |
Measurement 1 |
17.092 |
Measurement 2 |
17.100 |
Measurement 3 |
17.108 |
Mean |
17.100 |
Standard deviation |
0.008 |
Calculated Values
The calculated values are presented in the following table:
Measurement |
k |
log k |
log POW |
Measurement 1 |
11.6086 |
1.0648 |
6.986 |
Measurement 2 |
11.6148 |
1.0650 |
6.986 |
Measurement 3 |
11.6209 |
1.0652 |
6.987 |
Mean |
6.986* |
||
Relative Standard deviation |
0.001 |
* With the calculated capacity factors for the test item, the calculated log POW had to be extrapolated, hence its validity is limited, because the calculated capacity factor was higher than the highest capac-ity factor of the used reference item 4,4’-DDT and thus outside the calibration range.
Finally, the log POW was stated as > 6.5.
log POW was calculated from the capacity factor as follows:
log POW = (log k + 0.6796) / 0.2497
Results and Validity
The chromatogram of the test item 2,6-diisopropyl naphthalene gave one peak with a reten-tion time of 17.100 min (mean).
Due to the fact that the retention time of the test item (17.100 min) exceeded the retention time of 4,4’-DDT (12.322 min) andwas thus outside the calibrated range, the calculated log POW had to be extrapolated.
As recommended by the OECD guideline, the log Pow of 2,6-diisopropyl naphthalene is stated as > 6.5 (highest log Pow of a reference item (4,4’-DDT)) at the temperature of 25.0 ± 1°C.
Validity
The validity criteria and results are presented in the following table:
Peak |
Parameter |
Criterion |
Found |
Assessment |
1 |
Range (Max – Min. log POW) |
< 0.1 |
0.002 |
valid |
Value within Range of Ref. Items |
2.100 - 12.322 |
17.100 |
not within range |
DISCUSSION
Variations in the retention times of the reference items and the test item were very small. Therefore, a stable configuration of the HPLC-column can be assumed.
The correlation log k/log POW is good: the coefficient of determination r2 was calculated as 0.9941. This value was considered sufficiently high as to use the calibration function for the determination of the log POW of the test item 2,6-diisopropyl naphthalene.
The chromatogram of the test item 2,6-diisopropyl naphthalene gave one peak with a reten-tion time of 17.10 min (mean).
Due to the fact that the retention time of the test item (17.10 min) exceeded the retention time of 4,4’-DDT (12.32 min) and was thus outside the calibrated range, the calculated log POW had to be extrapolated, therefore having limited validity.
As recommended by the OECD guideline, the log POW of 2,6-diisopropyl naphthalene is stated as > 6.5 (highest log POW of a reference item (4,4’-DDT)) at the temperature of 25.0 ± 1°C.
No observations were made which might create doubts concerning the validity of the study outcome.
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
10 |
Aromatic Carbon |
0.294 |
2.94 |
Const |
|
Equation Constant |
|
0.229 |
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
In an experimental study acording to OECD 117 guideline, log Kow of 2,6-diisopropylnaphthalene is stated as > 6.5 at a temperature of 25.0 ± 1°C and pH ca. 4.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 25 °C
Additional information
The log Kow of 2,6-diisopropylnaphthalene substance has been evaluated in supporting studies using three scientifically valid QSAR models: EPI Suite / KOWWIN, VEGA / ALogP and VEGA / MLogP; The generated results were 6.08, 5.13 and 5, respectively. Based on the applicability domain compliance, the result generated with KOWWIN has been evaluated as more reliable. It is concluded that a log Kow of ca. 6 can be considered a reliable estimation of the octanol/water partition coefficient of 2,6-diisopropylnaphthalene.
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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