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EC number: 915-600-6 | CAS number: 64553-79-3
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:
- March 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- The estimated Kow will be above the upper limits of both the shake flask method and the HPLC method, therefore a QSAR/Calculation approach has been used.
SOFTWARE
: KOWWIN version 1.69
SMILES USED AS INPUT FOR THE MODEL
Component 1: CCCCC(CC)CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NCC(CC)CCCC
Component 2: CCCCC(CC)CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NCCCC
Component 3: CCCCC(CC)CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NC
SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : Please see attached justifcation documentation which provides detailed information on the model used.
APPLICABILITY DOMAIN
: Please see attached justifcation documentation which provides detailed information on the model used.
ADEQUACY OF THE RESULT : The results support a limit value, which will be used for assessment against CLP criteria for environmental hazards. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARS R.6
- Version / remarks:
- Version of May 2008
- Principles of method if other than guideline:
- The Substance Solvent Blue 79 is highly insoluble in water. It is expected to have a very high log Kow that would be outside the recommended range for either of the test methods specified in regulation 440/2008 (HPLC or shake flask)
REACH Annex XI allows for adaptation of certain testing requirements if certain conditions are fulfilled, in particular if testing is technically not possible, and if results from a reliable QSAR method can be used to conclude on a particular end point. Method A8 in EU regulation 440/2008 also states that calculation methods may be used when testing may not be technically possible, and describes a preliminary calculation method using the octanol and water solubility values.
A QSAR approach using USA EPA KOWWIN (version 1.69) software was used to estimate to Log Kow with the aim of using the result as a limit value. As this is a multiconstituent material, an estimation was made for the 3 main components. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 10.98
- Remarks on result:
- other: QSAR Result for component: 1,4-bis[(2-ethylhexyl)amino]anthraquinone (CAS 29887-08-9)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 9.09
- Remarks on result:
- other: QSAR Result for component: 1-(butylamino)-4-[(2-ethylhexyl)amino]anthraquinone (CAS 85455-53-4)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 7.62
- Remarks on result:
- other: QSAR Result for component: 1-[(2-ethylhexyl)amino]-4-(methylamino)anthraquinone (CAS 75476-94-7)
- Conclusions:
- The calculated Log Kow for the components of Solvent Blue 79 range from 7.62 - 10.98.
- Executive summary:
Decadic logarithm of partition coefficient n-octanol/water was evaluated for each component according to KOWWIN (v. 1.69) module of the EPI Suite program. The calculated values ranged from 7.62 to 10.98. This supports the assumption that neither the shake flask method or the HPLC method could be used to determine partition coefficient, and a QSAR approach is appropriate. This result will be used to support a limit value of >7 for the purposes of the REACH Chemical Safety assessment.
Reference
Description of key information
QSAR Result (KOWWIN), for each component. Range: 7.62 - 10.98
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.62
Additional information
Decadic logarithm of partition coefficient n-octanol/water was evaluated for each component according to KOWWIN (v. 1.69) module of the EPI Suite program. The calculated values ranged from 7.62 to 10.98. This supports the assumption that neither the shake flask method or the HPLC method could be used to determine partition coefficient, and a QSAR approach is appropriate. This result will be used to support a limit value of >7 for the purposes of the REACH Chemical Safety assessment.
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