Registration Dossier
Registration Dossier
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EC number: 209-683-1 | CAS number: 590-46-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Temp.:
- 20 °C
- pH:
- 1.9
- Remarks on result:
- not determinable because of methodological limitations
- Conclusions:
- The results show that no measurable transfer into the octanol phase took place. Therefore, it can be considered that the measurement is not within the validity range of the OECD 107 or other methods to determine the log Pow. Due to this fact or further judgement or calculation, the calculated log Pow value of the test item should be used.
- Executive summary:
The results show that no measurable transfer into the octanol phase took place. Therefore, it can be considered that the measurement is not within the validity range of the OECD 107 or other methods to determine the log Pow. Due to this fact or further judgement or calculation, the calculated log Pow value of the test item should be used.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Calculation by EPI Suite KOWWIN v1.67 for CAS nr 590-46-5 (betaine hydrochloride, smiles CN(CL)(C)(C)CC(=O)(O) )
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- The partition coeffcient was predicted based on QSAR (KOWWIN v 1.67)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.93
- Remarks on result:
- other: Log Pow predicted by QSAR (KOWWIN v1.67). Temperature and pH were not measured.
- Details on results:
- Log Kow(version 1.67 estimate): -4.93
SMILES : CN(CL)(C)(C)CC(=O)(O)
CHEM : (Carboxymethyl)trimethyl ammonium chloride
MOL FOR: C5 H12 CL1 N1 O2
MOL WT : 153.61
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -4.9274 - Conclusions:
- The estimated value for Log Kow for the test item is based on Kowwin (v1.67) calculations: -4.93
Referenceopen allclose all
The results show that no measurable transfer into the octanol phase took place. Therefore, it can de considered that the measurement is not within the validity range of the OECD 107 or other methods to determine the log Pow. Due to this fact or further judgement or calculation, the calculated log Pow value of the test item should be used.
Description of key information
The results show that no measurable transfer into the octanol phase took place. Therefore, it can be considered that the measurement is not within the validity range of the OECD 107 or other methods to determine the log Pow. Due to this fact or further judgement or calculation, the calculated log Pow value of the test item should be used.
The estimated value for Log Kow for the test item is based on Kowwin (v1.67) calculations: -4.93
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -4.93
Additional information
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