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EC number: 270-470-1 | CAS number: 68441-66-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 21 Jul 2021 to 01 Mar 2022
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Version / remarks:
- EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. November 16, 2019.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- OECD Guideline 117. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. April 13, 2004.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- EPA Product Properties Test Guideline OPPTS 830.7570: Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography. August 1996.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No further details specified in the study report.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 10.7
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- HPLC Method
In the chromatogram of the test solution, one major test material peak and several small test material peaks were observed.
In the chromatogram of the test material solution, in total 20 test material specific signals were detected with varying signal intensity. Only the relevant peaks were used for determination of the Pow and log Pow values. There were four peaks with a retention time between 1.15 and 1.99 minutes (log Pow between 3.5 and 5.1, maximum relative peak area <2.2%). All other peaks were extrapolated from the curve. Only relevant compounds which are comparable to the adsorption coefficient (Koc) determined in Test Facility Study No. 20304128 were used for the determination of the partition coefficient (Pow). Under the same analytical conditions, the retention time of 4,4’-DDT (log Pow = 6.5) was 2.9 minutes. All other peaks in the chromatogram appeared at retention times of > 2.9 minutes and a log Pow >6.5. The responses of the seven largest peaks were used for calculation of the Pow and log Pow values. These calculated values were extrapolated from the curve.
The equation of the regression line was: log k’ = 0.254 x log Pow – 0.957 (r = 0.98, n = 16). - Conclusions:
- Partition coefficient log Pow: 10.7 (major peak), HPLC method performed at pH 7
- Executive summary:
The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid.
The Pow and log Pow values of the test material at pH 7 were:
Pow
Log Pow
Peak area (%)
Test material – peak 6
Test material – peak 12
Test material – peak 15
Test material – peak 17
Test material – peak 18
Test material – major peak
Test material – peak 19
2.3 x 106
9.0 x 107
1.2 x 109
3.8 x 109
4.3 x 109
4.6 x 1010
1.9 x 1011
6.4
8.0
9.1
9.6
9.6
10.7
11.3
5.1
7.6
23
4.3
4.3
44
7.8
Minor compound 1 till 4 have a log Pow between 3.5 and 5.1 and a relative area below 2.2%
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- September 2010
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction utilising appropriate software EPISuite 4.0 KOWWIN Program v 1.67.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations.The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation. KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.The KOWWIN training and validation datasets can be downloaded from the Internet at:http://esc.syrres.com/interkow/KowwinData.htmReferences:Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No further details specified in the study report.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 11.33
- Temp.:
- 25 °C
- Remarks on result:
- other: dipentaerythritol hexaester with 5xC4, 1xC7; MW 801; pH not considered in calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 12.8
- Temp.:
- 25 °C
- Remarks on result:
- other: dipentaerythritol hexaester with 4xC4, 2xC7; MW 843; pH not considered in calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- 13.79
- Temp.:
- 25 °C
- Remarks on result:
- other: dipentaerythritol hexaester with 4xC4, 1xC7, 1xC9; MW 871; pH not considered in calculation
- Details on results:
- the log Pow was calculated for the three identified components of this UVCB with area % > 10% in the GC-FID chromatogram (see also section 8)
- Conclusions:
- Based on structural features, the log Pow of the components of Hatcol 1106 which are present for more than 10% (w/w) were calculated to be 11.33, 12.8 and 13.79 using EPISuite 4.0 (estimation with KOWWIN Program (v1.67)).
- Executive summary:
Based on structural features, the log Pow of the components of Hatcol 1106 which are present for more than 10% (w/w) were calculated to be 11.33, 12.8 and 13.79 using EPISuite 4.0 (estimation with KOWWIN Program (v1.67)). A further assessment utilising appropriate study approaches is currently underway.
Referenceopen allclose all
1. log Pow calculation for component MW 801, present for ca 10% (w/w) in Hatcol 1106:
SMILES : CCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCC)COC(=O)CCCC
CHEM : dipentaerythritol hexaester with 5xC4 and 1xC7
MOL FOR: C43 H76 O13
MOL WT : 801.08
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 29 | -CH2- [aliphatic carbon] | 0.4911 | 14.2419
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Frag | 6 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -5.7030
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 11.3303
2. log Pow calculation for component MW 843, present for ca 10% (w/w) in Hatcol 1106:
SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCC)COC(=O)CCCC
CHEM : dipentaerythritol hexaester with 4xC5 and 2xC7
MOL FOR: C46 H82 O13
MOL WT : 843.16
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 32 | -CH2- [aliphatic carbon] | 0.4911 | 15.7152
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Frag | 6 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -5.7030
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 12.8036
3. log Pow calculation for component MW 871, present for ca 11% (w/w) in Hatcol 1106:
SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCCCC)COC(=O)CCCC
CHEM : dipentaerythritol hexaester with 4xC4, 1xC7, 1xC9
MOL FOR: C48 H86 O13
MOL WT : 871.21
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 34 | -CH2- [aliphatic carbon] | 0.4911 | 16.6974
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Frag | 6 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -5.7030
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 13.7858
Description of key information
The log Pow for Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid shall be considered as > 6.7.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.7
- at the temperature of:
- 25 °C
Additional information
In order to give an indication of the possible log Kow of substance EC# 270-470-1, this property was calculated for the components in Hatcol 1106 which are present for more than 10 % (w/w) based on GC-FID analysis, i.e. three hexa-esters of dipentaerythrithol with MW of 801, 843 and 871.
Calculation was performed using EPI Suite 4.0. The stated log Kow values (calc) were estimated with KOWWIN Program (v1.67).
The log Pow for Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid shall be considered as > 6.7.
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