Registration Dossier
Registration Dossier
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EC number: 232-311-4 | CAS number: 8002-50-4 Extractives and their physically modified derivatives such as proteins, carbohydrates, lipids, nucleic acids, inorganic ions, etc. obtained from Brevoortia tyrannis.
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The partition coefficient is estimated from molecular fragments (KOWWIN v1.68).
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC=CCCCCC))OC(=O)(CCCCCCCCCCCCCCCCCCC)); MOL FOR: C57 H106 O6; MOL WT : 887.48;
- Type:
- log Pow
- Partition coefficient:
- 23.506
- Remarks on result:
- other: temperature and pH are not given
- Conclusions:
- The estimated log Pow (Kow) of menhaden oil is 23.5058.
- Executive summary:
The log Pow of menhaden oil is determined with EPI Suite v.4.11. The calculation is based on molecular fragments. The log Pow (Kow) is 23.5058 and indicates that menhaden oil is a lipophilic substance.
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The partition coefficient is estimated from molecular fragments (KOWWIN v1.68).
- GLP compliance:
- no
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES : O=C(CCCCCCCCCCCCCCCCC)OCC(OC(=O)(CCCCCCCCCCCCCCCC))COC(=O)(CCCCCCCCCCCCCCC); CHEM: Glycerides, C16-18; MOL FOR: C54 H104 O6; MOL WT: 849.43;
- Type:
- log Pow
- Partition coefficient:
- 22.462
- Remarks on result:
- other: temperature and pH are not given
- Conclusions:
- The estimated log Pow (Kow) of Glycerides, C16-18 is 22.4625.
- Executive summary:
The log Pow of Glycerides, C16 -18 is determined with EPI Suite v.4.11. The calculation is based on molecular fragments. The log Pow (Kow) is 22.4625 and indicates that menhaden oil is a lipophilic substance.
Referenceopen allclose all
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 46 | -CH2- [aliphatic carbon] | 0.4911 | 22.5906
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 23.5058
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 47 | -CH2- [aliphatic carbon] | 0.4911 | 23.0817
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 22.4625
Description of key information
Two calculations based on molecular fragments yield Log Pow > 22 for menhaden oil and other triglycerides of long chain fatty acids. Therefore, menhaden oil is expected to be a highly lipophilic substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 22.4
Additional information
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