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EC number: 930-947-3 | CAS number: 146987-98-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- Dec. 2009
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other: unsuitable test system (at the moment no reliable determination method for surface-active substances is available)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: OECD 122 (draft)
- GLP compliance:
- no
- Type of method:
- other: pH-metric method for ionisable substances
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Amides, C8-18 even numbered, N-[3-(dimethylamino)propyl]
- EC Number:
- 930-947-3
- Cas Number:
- 146987-98-6
- Molecular formula:
- R-CO(NH)(CH2)(CH2)(CH2)N(Me2), whereas R=C8-18 (even numbered)
- IUPAC Name:
- Amides, C8-18 even numbered, N-[3-(dimethylamino)propyl]
Constituent 1
Study design
- Analytical method:
- other: titration
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 22 °C
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 22 °C
- Details on results:
- Due to its chemical nature as tertiary amine and its chain length distribution the substance is not a unique substance but a variety of substances with individual log Kow values and pKa values. Thus, log Kow can only be determined as an average or as a range of individual data.
The log Kow of various amido-amines of different chain length were estimated to
Amides, coco, N-(3-(dimethylamino)propyl): 3.0
N-(3-(dimethylamino)propyl)dodecanoic acid amide: 3.3
N-(3-(dimethylamino)propyl)octanoic/decanoic acid amide: 3.3
Any other information on results incl. tables
The n-octanol/water partition coefficient log Kow was investigated in a study conducted according to OECD Guideline 122 'Partition coefficient n-octanol/water, pH-metric method for ionisable substances' (draft). Although the method is only valid for pure substances it was applied to C6-18, N-[3-(dimethylamino)propyl]amides which represents a complex mixture. Thus, log Kow can only be determined as an average or as a range of individual data. In order to validate the log Kow estimation, the method was additionally applied to two of the main consituents which were available as pure substances. The log Kow of various amido-amines of different chain length were estimated to:
-Amides, coco, N-(3-(dimethylamino)propyl): 3.0
-N-(3-(dimethylamino)propyl)dodecanoic acid amide: 3.3
-N-(3-(dimethylamino)propyl)octanoic/decanoic acid amide: 3.3
According to guideline, the method can not be applied to surface-active substances: Amido-amines may provide a surface active behaviour in watery systems
-these influences might be the reason for the disturbed titration curves recorded under addition of n-octanol
-the measured pKa data did not correlate with the chain length of the alkyl moiety of the amido-amines, which would be expected in a way that shorter alkyl chains should correlate with lower pKa values.
Consequently the measured pKa value can only be an rough estimation of the log Kow value. At the moment, however, there is no more suitable method available for the determination of the log Kow of amido-amines.
Applicant's summary and conclusion
- Conclusions:
- In a study conducted according to OECD Guideline 122 the range of the n-octanol/water partition coefficient log Kow was determined to be 3.0 - 3.3 for C6-18, N-[3-(dimethylamino)propyl]amides at 22 °C. The measured pKa value, however, can only be a rough estimation of the log Kow value due the surface-active properties. However there is no more suitable method available for the determination of the log Kow of amido-amines.
- Executive summary:
The n-octanol/water partition coefficient log Kow was investigated in a study conducted according to OECD Guideline 122 'Partition coefficient n-octanol/water, pH-metric method for ionisable substances' (draft). Although the method is only valid for pure substances it was applied to C6-18, N-[3-(dimethylamino)propyl]amides which represents a complex mixture. Thus, log Kow can only be determined as an average or as a range of individual data. In order to validate the log Kow estimation, the method was additionally applied to two of the main consituents which were available as pure substances. The log Kow of various amido-amines of different chain length were estimated to:
-Amides, coco, N-(3-(dimethylamino)propyl): 3.0
-N-(3-(dimethylamino)propyl)dodecanoic acid amide: 3.3
-N-(3-(dimethylamino)propyl)octanoic/decanoic acid amide: 3.3
According to guideline, the method can not be applied to surface-active substances: Amido-amines may provide a surface active behaviour in watery systems
-these influences might be the reason for the disturbed titration curves recorded under addition of n-octanol
-the measured pKa data did not correlate with the chain length of the alkyl moiety of the amido-amines, which would be expected in a way that shorter alkyl chains should correlate with lower pKa values.
Consequently the measured pKa value can only be an rough estimation of the log Kow value. At the moment, however, there is no more suitable method available for the determination of the log Kow of amido-amines.
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