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EC number: 684-597-9 | CAS number: 1072005-10-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2019
- Reliability:
- 1 (reliable without restriction)
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: O=C(OCCCOC(=O)CCCCCCC)CCCCCCC
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.79
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.79 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.79 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2019
- Reliability:
- 1 (reliable without restriction)
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC
- Key result
- Type:
- log Pow
- Partition coefficient:
- 8.75
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 8.75 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 8 .75 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance does not dissolve in water or in octanol
Referenceopen allclose all
Applicability Domain of KOWWIN v1.68 |
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Model: |
KOWWIN v1.68 |
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Substance: |
3-octanoyloxypropyl octanoate |
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CAS: |
56519-71-2 |
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SMILES: |
O=C(OCCCOC(=O)CCCCCCC)CCCCCCC |
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Molecular Weight: |
328,5 |
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Molecular weight |
Minimum |
Maximum |
Average |
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Training set |
18,02 |
719,92 |
199,98 |
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Validation set |
27,03 |
991,15 |
258,98 |
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Assessment of molecular weight |
Molecular weight within range of training and validation set. |
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
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The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
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Max = maximum number of the fragment or correction factor that occurs in any individual compound |
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Number = the number of individual compounds having the fragment or correction factor in the dataset |
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The training dataset includes a total of 2447 compounds. |
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The validation dataset includes a total of 10946 compounds. |
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Part 1: Fragments |
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Fragment |
Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each fragment for the current substance . |
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Max |
Number |
Max |
Number |
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-CH3 |
[aliphatic carbon] |
0,5473 |
13 |
1401 |
20 |
7413 |
2 |
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-CH2- |
[aliphatic carbon] |
0,4911 |
18 |
1083 |
28 |
7051 |
15 |
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-C(=O)O |
[ester, aliphatic attach] |
-0,9505 |
3 |
113 |
6 |
1178 |
2 |
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Part 2: Correction Factors |
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Correction Factor Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each correction factor for the current substance . |
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Max |
Number |
Max |
Number |
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Applicability Domain of KOWWIN v1.68 |
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Model: |
KOWWIN v1.68 |
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Substance: |
3-decanoyloxypropyl decanoate |
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CAS: |
not available |
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SMILES: |
CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC |
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Molecular Weight: |
284,6 |
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Molecular weight |
Minimum |
Maximum |
Average |
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Training set |
18,02 |
719,92 |
199,98 |
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Validation set |
27,03 |
991,15 |
258,98 |
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Assessment of molecular weight |
Molecular weight within range of training and validation set. |
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
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The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
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Max = maximum number of the fragment or correction factor that occurs in any individual compound |
|
|||||||||||||||||||||||||
Number = the number of individual compounds having the fragment or correction factor in the dataset |
|
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The training dataset includes a total of 2447 compounds. |
|
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The validation dataset includes a total of 10946 compounds. |
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Part 1: Fragments |
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Fragment |
Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each fragment for the current substance . |
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Max |
Number |
Max |
Number |
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-CH3 |
[aliphatic carbon] |
0,5473 |
13 |
1401 |
20 |
7413 |
2 |
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-CH2- |
[aliphatic carbon] |
0,4911 |
19 |
1083 |
28 |
7051 |
19 |
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-C(=O)O |
[ester, aliphatic attach] |
-0,9505 |
3 |
113 |
6 |
1178 |
2 |
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Part 2: Correction Factors |
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. |
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Correction Factor Descriptor |
Coef |
Training Set |
Validation Set |
No. of instances of each correction factor for the current substance . |
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Max |
Number |
Max |
Number |
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Description of key information
With two components of the substance the following results were calculated:
Partition coefficient (3-octanoyloxypropyl octanoate): 6.79
Partition coefficient (3-decanoyloxypropyl decanoate): 8.75
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.77
Additional information
No test with the test item is possible, as the water solubility of the test item is below 0.15 mg/L. With two components of the UVCB the following results were calculated:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test items was calculated to be 6.79 and 8.75 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
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.
