Registration Dossier
Registration Dossier
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EC number: 210-782-7 | CAS number: 623-25-6
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:
- 31 January 2018 to 01 February 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatogrpahy (HPLC) method
- Version / remarks:
- Commission Regulation (EU) No 2016/266 of 7 December 2015 amending, for the purpose of its adaptation to technical progress, the Annex to Regulation (EC) No 440/2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”, Official Journal of the European Union L 54 of 01 March 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- Organisation for Economic Co-operation and Development
(OECD) Guidelines for Testing of Chemicals, Guideline No. 117, “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method” updated Guideline, adopted 13 April 2004 - Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No further details specified in the study report.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Details on results:
- The capacity factor k and log Pow for α,α’-Dichloro-p-xylene were calculated based on the calibration data obtained with the reference substances.
The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval). - Conclusions:
- The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).
- Executive summary:
The partition coefficient of α,α’-Dichloro-p-xylene was estimated using a HPLC method.
The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- Predicted using EPISuite
- Adequacy of study:
- supporting study
- Study period:
- 25 January 2018
- 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:
- QSAR prediction
- Principles of method if other than guideline:
- Data is QSAR data.
- Type of method:
- other: QSAR prediction
- Partition coefficient type:
- octanol-water
- Analytical method:
- other:
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.6
- pH:
- 7.4
- Remarks on result:
- other: QSAR prediction
- Conclusions:
- The predicted partition coefficient following in-silico assessment using EPISuite was Log POW 3.60 at pH 7.4.
- Executive summary:
The partition coefficient has been assessed by assessment of the structure that follows the expect patterns based on mass considerations and structural make up compared to known alerts contained in the EPISuite program. On the basis of the structure the substance, EPISuite has predicted the partition coefficient as Log POW 3.60 at pH 7.4.
Referenceopen allclose all
Measured and calculated data of the reference substances
Chemical name |
log Pow |
Retention time (min) |
log k |
Repeatability ∆ log Pow(max-min) log unit |
Reproducibility ∆ log Pow(OECD 117-Calculated) log unit |
log Pow |
OECD 117 |
Calculated |
Calculated |
||||
Thiourea |
- |
2.28 |
For determination of dead time |
|||
2.32 |
||||||
2.33 |
||||||
2.33 |
||||||
2.33 |
||||||
2.33 |
||||||
Mean |
2.32 |
|||||
CV% |
0.9 |
|||||
Acetanilide |
1.0 |
3.00 |
-0.5833 |
0.01 |
0.26 |
0.7 |
3.00 |
-0.533 |
0.7 |
||||
3.00 |
-0.533 |
0.7 |
||||
2.99 |
-0.539 |
0.7 |
||||
2.99 |
-0.539 |
0.7 |
||||
3.00 |
-0.533 |
0.7 |
||||
Mean |
3.00 |
-0.535 |
0.7 |
|||
CV% |
0.2 |
- |
- |
|||
Benzonitrile |
1.6 |
4.48 |
-0.031 |
0.01 |
0.28 |
1.9 |
4.46 |
-0.035 |
1.9 |
||||
4.47 |
-0.033 |
1.9 |
||||
4.46 |
-0.035 |
1.9 |
||||
4.49 |
-0.029 |
1.9 |
||||
4.49 |
-0.029 |
1.9 |
||||
Mean |
4.48 |
-0.032 |
1.9 |
|||
CV% |
0.3 |
- |
- |
|||
Methyl benzoate |
2.1 |
5.66 |
0.158 |
0.01 |
0.22 |
2.3 |
5.68 |
0.161 |
2.3 |
||||
5.68 |
0.161 |
2.3 |
||||
5.68 |
0.161 |
2.3 |
||||
5.68 |
0.161 |
2.3 |
||||
5.68 |
0.161 |
2.3 |
||||
Mean |
5.68 |
0.160 |
2.3 |
|||
CV% |
0.1 |
- |
- |
|||
Ethyl benzoate |
2.6 |
7.64 |
0.360 |
0.01 |
0.18 |
2.8 |
7.69 |
0.364 |
2.8 |
||||
7.69 |
0.364 |
2.8 |
||||
7.68 |
0.364 |
2.8 |
||||
7.67 |
0.363 |
2.8 |
||||
7.63 |
0.360 |
2.8 |
||||
Mean |
7.67 |
0.363 |
2.8 |
|||
CV% |
0.3 |
- |
- |
|||
Benzophenone |
3.2 |
8.89 |
0.452 |
0.01 |
0.22 |
3.0 |
8.88 |
0.451 |
3.0 |
||||
8.87 |
0.451 |
3.0 |
||||
8.83 |
0.448 |
3.0 |
||||
8.87 |
0.451 |
3.0 |
||||
8.87 |
0.451 |
3.0 |
||||
Mean |
8.87 |
0.451 |
3.0 |
|||
CV% |
0.2 |
- |
- |
|||
Naphthalene |
3.6 |
12.44 |
0.640 |
0.01 |
0.20 |
3.4 |
12.44 |
0.640 |
3.4 |
||||
12.33 |
0.635 |
3.4 |
||||
12.44 |
0.640 |
3.4 |
||||
12.43 |
0.639 |
3.4 |
||||
12.41 |
0.638 |
3.4 |
||||
Mean |
12.42 |
0.639 |
3.4 |
|||
CV% |
0.3 |
- |
- |
|||
Measured and calculated data of test item
|
Retention time (min) |
log k |
log Pow |
Pow |
Calculated data |
||||
α,α’-Dichloro-p-xylene |
9.06 |
0.463 |
3.00 |
1010 |
8.96 |
0.457 |
2.99 |
977 |
|
9.10 |
0.466 |
3.01 |
1024 |
|
9.10 |
0.466 |
3.01 |
1024 |
|
9.06 |
0.463 |
3.00 |
1010 |
|
9.05 |
0.463 |
3.00 |
1007 |
|
Mean |
9.06 |
0.463 |
3.00 |
1009 |
Conf. (95%) |
0.05 |
- |
0.01 |
18.2 |
CV% |
0.6 |
- |
- |
- |
Description of key information
The estimated log Pow is 3.00 ± 0.01 (with 95% confidence interval).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3
- at the temperature of:
- 25 °C
Additional information
The partition coefficient of α,α’-Dichloro-p-xylene was estimated using a HPLC method.
The estimated log Pow of the test item based on the chromatograms is 3.00 ± 0.01 (with 95% confidence interval).
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.
