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EC number: 464-080-2 | CAS number: 613246-79-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- 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: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COC(C)COC(C)COCC(CC)(CN=CC(C)(C)COC(=O)CCCCCCCCCCC)COCC(C)OCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC
- Type:
- log Pow
- Partition coefficient:
- 20.432
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is not within the applicability domain of the model (Oligomer n=6).
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item (Oligomer n=6) was calculated to be 20.432 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
- 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 20.432 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 jsutification 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:
- weight of evidence
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- 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: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COCC(CC)(COCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC)CN=CC(C)(C)COC(=O)CCCCCCCCCCC
- Key result
- Type:
- log Pow
- Partition coefficient:
- 19.859
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is not within the applicability domain of the model for Oligomer n=2.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item (Oligomer n=2) was calculated to be 19.8592 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
- 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 19.86 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 jsutification 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:
- weight of evidence
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- 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: CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COC(C)COC(C)COC(C)COCC(CC)(COCC(C)OCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC)COCC(C)OCC(C)OCC(C)N=CC(C)(C)CO
C(=O)CCCCCCCCCCC - Type:
- log Pow
- Partition coefficient:
- 21.005
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is not within the applicability domain of the model (Oligomer n=10).
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item (Oligomer n=10) was calculated to be 21.0048 at 25 °C. The substance is not within the applicability domain of the model. Thus the estimation may be less accurate.
- 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 21.0048 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 jsutification 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 decomposes
Referenceopen allclose all
LogKow(version 1.68 estimate): 20.43
SMILES : CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COC(C)COC(C)COCC(CC)(CN=CC(C)(C)COC(=
O)CCCCCCCCCCC)COCC(C)OCC(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C75 H143 N3 O12
MOLWT :1278.99
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 16 | -CH3 [aliphatic carbon] | 0.5473 | 8.7568
Frag | 43 | -CH2- [aliphatic carbon] | 0.4911 | 21.1173
Frag | 9 | -CH [aliphatic carbon] | 0.3614 | 3.2526
Frag | 6 | -O- [oxygen, aliphatic attach] |-1.2566 | -7.5396
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704
Frag | 3 | -N=C [aliphatic attach] |-0.0010 | -0.0030
Factor| 3 | -CH=N-C [linear imine] correction |-1.2000**| -3.6000
Const | | EquationConstant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
LogKow = 20.4320
LogKow(version 1.68 estimate): 19.86
SMILES : CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COCC(CC)(COCC(C)N=CC(C)(C)COC(=O)CCCC
CCCCCCC)CN=CC(C)(C)COC(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C63 H119 N3 O8
MOLWT :1046.67
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 12 | -CH3 [aliphatic carbon] | 0.5473 | 6.5676
Frag | 39 | -CH2- [aliphatic carbon] | 0.4911 | 19.1529
Frag | 5 | -CH [aliphatic carbon] | 0.3614 | 1.8070
Frag | 2 | -O- [oxygen, aliphatic attach] |-1.2566 | -2.5132
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704
Frag | 3 | -N=C [aliphatic attach] |-0.0010 | -0.0030
Factor| 3 | -CH=N-C [linear imine] correction |-1.2000**| -3.6000
Const | | EquationConstant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
LogKow = 19.8592
LogKow(version 1.68 estimate): 21.00
SMILES : CCCCCCCCCCCC(=O)OCC(C)(C)C=NC(C)COC(C)COC(C)COC(C)COCC(CC)(COCC(C)OCC
(C)OCC(C)N=CC(C)(C)COC(=O)CCCCCCCCCCC)COCC(C)OCC(C)OCC(C)N=CC(C)(C)CO
C(=O)CCCCCCCCCCC
CHEM :
MOL FOR: C87 H167 N3 O16
MOLWT :1511.31
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 20 | -CH3 [aliphatic carbon] | 0.5473 | 10.9460
Frag | 47 | -CH2- [aliphatic carbon] | 0.4911 | 23.0817
Frag | 13 | -CH [aliphatic carbon] | 0.3614 | 4.6982
Frag | 10 | -O- [oxygen, aliphatic attach] |-1.2566 |-12.5660
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704
Frag | 3 | -N=C [aliphatic attach] |-0.0010 | -0.0030
Factor| 3 | -CH=N-C [linear imine] correction |-1.2000**| -3.6000
Const | | EquationConstant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
LogKow = 21.0048
Description of key information
The study does not need to be conducted because the substance decomposes rapidly. Three further QSAR calculation with different Oligomer chain length were added. The log Pow of those was calculated to be 19.86, 20.43 and 21.00.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 19.86
- at the temperature of:
- 20 °C
Additional information
According to column 2 of Annex VII Regulation (EC) No 1907/2006 (REACH), due to the rapid hydrolysis of SIKA HArdener LTJ in water the test cannot be performed and was replaced by calculation method for the determination of log Pow:
The result was determined by QSAR estimation with the programme EPIWIN using KOWWIN v1.68 that is recommended in the REACH Guidance on information requirements and chemical safety assessment (2008), Chapter R.7.1.7.3, Table R.7.1-21. The log Pow was calculated for the Oligomere n=2, 6 and 10, respectively. The log Pow was calculated to be 19.86, 20.43 and 21.00, respectively.
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.
