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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
Computational approach in OECD Guideline 107
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
Computational approach in EU A.8
Deviations:
no
Principles of method if other than guideline:
Firstly, the water solubility of the test substance was determined based on CMC and the n-octanol solubility according to OECD Guideline 105. The partition coefficient was then calculated from ratio of the solubility of the test substance in octanol and water.
GLP compliance:
no
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Analytical method:
other: Computational approach
Key result
Type:
Pow
Partition coefficient:
ca. 80 000 - ca. 100 000
Temp.:
20 °C
Remarks on result:
other: based on ratio of solubility in n-octanol and weight of evidence water solubility.
Key result
Type:
log Pow
Partition coefficient:
ca. 4.9 - ca. 5
Temp.:
20 °C
Remarks on result:
other: based on ratio of solubility in n-octanol and weight of evidence water solubility.
Details on results:
-Solubility of the test substance in n-octanol: 80 to 100 g/L (ref: Envigo, 2018)
-Solubility of the test substance in water assesed based on weight of evidence approach : <=1 mg/L (refer to the water solubility endpoint summary).

The log Pow was calculated according to the equation with lower limit of n-octanol solubility.
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 80,000 mg/L / 1 mg/L
= 80000

Log Pow: 4.903

The log Pow was calculated according to the equation with upper of n-octanol solubility.
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 100,000 mg/L / 1 mg/L
= 100,000

Log Pow: 5

Based on n-octanol solubility ranges Log Pow of the test substance in range of 4.903 to 5.
Conclusions:
Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 4.9 to 5 at 20°C.
Executive summary:

A study was conducted to determine partition coefficient of the test substance, 'di-C16-18-satd. and C18-24-unsatd. AAEMIM-MS', from the ratio of the solubility in n-octanol and water, according to the calculation method specified in the OECD Guideline 107 and EU Method A.8. The water solubility of the test substance was assessed based on weight of evidance approach and was concluded to be <= 1 mg/L and the n-octanol solubility range was determined to be 80 to 100 g/L according to OECD Guideline 105 (Envigo, 2018). The calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol ranges 80 and 100 g/L and water, was calculated to be 4.9 to 5, respectively. Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 4.9 to 5 at 20°C (Croda, 2018).

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Key result
Type:
log Pow
Partition coefficient:
ca. 15.953
Temp.:
25 °C
Remarks on result:
other: Weighted average partition coefficient estimation using KOWWIN v1.68

QSAR Full test results:

Chemical names SMILES % (w/w) Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) Log kow Log kow*xi Domain evaulation
Fatty amides C36:5 and C34:4 CCCCCC=CCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC 1.75 0.018697041 13.22 0.247174888 ID - MW and Fragments
Fatty amides C34:3 and C36:5 CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC 4.3 0.047495279 12.67 0.601765181 ID - MW and Fragments
Fatty amides C34:2, C36:4 and C38:5 CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC 4.324 0.047624895 12.88 0.613408652 ID - M, OD- Fragments
Fatty amides C36:3,C38:4,and C40:5 CCCCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC 1.23 0.013069428 13.65 0.178397686 ID - M, OD- Fragments
Fatty amides C36:2,C38:3,and C40:4 CCCCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC 13.461 0.142642138 13.86 1.977020035 ID - M, OD- Fragments
Fatty amides C38:2 and C40:3 CCCCCCCCC=CCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC 17.744 0.181160157 14.84 2.688416735 ID - M, OD- Fragments
Fatty amides C38:1, C40:2, and C40:1 CCCCCCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC 20.99 0.213741485 15.06 3.218946765 ID - M, OD- Fragments
Fatty amides C42:2 and C40:1 CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC 7.828 0.07448227 16.81 1.252046958 ID - M, OD- Fragments
Fatty amides C42:2 and C46:3 CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=CCCCCCCCC 28.374 0.261087306 17.79 4.644743181 ID - M, OD- Fragments
    100.001     15.42192008  

ID : In domain, OD: out of domain, MW - Molecular weight

KOW
                 Log Kow(version 1.68 estimate): 13.22                  
                   
SMILES : CCCCCC=CCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O                  
        )OC                  
CHEM  :                   
MOL FOR: C42 H75 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 734.14             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 26 | -CH2-  [aliphatic carbon]               | 0.4911 | 12.7686             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 10 | =CH- or =C< [olefinc carbon]            | 0.3836 | 3.8360             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 13.2177                  
                   
                   
                   
                 Log Kow(version 1.68 estimate): 12.67                  
                   
SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O)OC                  
CHEM  :                   
MOL FOR: C40 H75 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 710.12             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 28 | -CH2-  [aliphatic carbon]               | 0.4911 | 13.7508             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 6 | =CH- or =C< [olefinc carbon]            | 0.3836 | 2.3016             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 12.6655                  
                   
                   
                 Log Kow(version 1.68 estimate): 12.88                  
                   
SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)OC                  
CHEM  :                   
MOL FOR: C40 H77 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 712.14             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 30 | -CH2-  [aliphatic carbon]               | 0.4911 | 14.7330             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 4 | =CH- or =C< [olefinc carbon]            | 0.3836 | 1.5344             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 12.8805                  
                   
                   
                   
                 Log Kow(version 1.68 estimate): 13.65                  
                   
SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)O                  
        C                  
CHEM  :                   
MOL FOR: C42 H79 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 738.18             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 30 | -CH2-  [aliphatic carbon]               | 0.4911 | 14.7330             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 6 | =CH- or =C< [olefinc carbon]            | 0.3836 | 2.3016             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 13.6477                  
                   
                   
                 Log Kow(version 1.68 estimate): 15.40                  
                   
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)                  
        (=O)OC                  
CHEM  :                   
MOL FOR: C46 H85 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 792.27             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 32 | -CH2-  [aliphatic carbon]               | 0.4911 | 15.7152             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 8 | =CH- or =C< [olefinc carbon]            | 0.3836 | 3.0688             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 15.3971                  
                   
                   
                   
                 Log Kow(version 1.68 estimate): 15.61                  
                   
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(                  
        =O)OC                  
CHEM  :                   
MOL FOR: C46 H87 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 794.28             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 34 | -CH2-  [aliphatic carbon]               | 0.4911 | 16.6974             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 6 | =CH- or =C< [olefinc carbon]            | 0.3836 | 2.3016             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 15.6121                  
                   
                   
                   
                 Log Kow(version 1.68 estimate): 15.83                  
                   
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)OS(=O)(=                  
        O)OC                  
CHEM  :                   
MOL FOR: C46 H89 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 796.30             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 36 | -CH2-  [aliphatic carbon]               | 0.4911 | 17.6796             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 4 | =CH- or =C< [olefinc carbon]            | 0.3836 | 1.5344             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 15.8271                  
                   
                   
                 Log Kow(version 1.68 estimate): 16.81                  
                   
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)OS(=O)                  
        (=O)OC                  
CHEM  :                   
MOL FOR: C48 H93 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 824.35             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 38 | -CH2-  [aliphatic carbon]               | 0.4911 | 18.6618             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 4 | =CH- or =C< [olefinc carbon]            | 0.3836 | 1.5344             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 16.8093                  
                   
                   
                   
                 Log Kow(version 1.68 estimate): 17.79                  
                   
SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=C                  
        CCCCCCCC                  
CHEM  :                   
MOL FOR: C50 H97 N3 O5 S1                MW (Training set) MW (Validation)
MOL WT : 852.41             ID 719.92 991.15
-------+-----+--------------------------------------------+---------+--------                  
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE                Training set Validation set
-------+-----+--------------------------------------------+---------+--------                  
 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892             ID 13 20
 Frag | 40 | -CH2-  [aliphatic carbon]               | 0.4911 | 19.6440             ID 18 28
 Frag | 1 | C    [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723             ID 3 11
 Frag | 4 | =CH- or =C< [olefinc carbon]            | 0.3836 | 1.5344             ID 10 10
 Frag | 1 | -O-    [oxygen, aliphatic attach]       |-1.2566 | -1.2566             ID 5 12
 Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962             ID 4 5
 Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236             ID 4 5
 Frag | 1 | -N=C    [aliphatic attach]              |-0.0010 | -0.0010             ID 2 3
 Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000             ID 1 1
 Frag | 1 | -O-SO2-O-    [sulfate, linear]          | 1.3500 | 1.3500             ID 1 1
 Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)]   | 1.7500**| 1.7500                  
 Const |    | Equation Constant                        |        | 0.2290                  
-------+-----+--------------------------------------------+---------+--------                  
 NOTE |    | An estimated coefficient (**) used                 |                  
-------+-----+--------------------------------------------+---------+--------                  
                                                        Log Kow  = 17.7915                  
                   
 
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.00 - v4.11), the weigthted average partition coefficient of the test substance was calculated to be 15.953.
Executive summary:

The partition coefficient value for the test substance, 'di-C16-18 satd. and C18-24-unsatd. AAEMIM-MS', was estimated using the KOWWIN v1.68 program (EPI Suite v4.00 - v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated partition coefficient values for the constituents ranged from 12.6655 to 17.7915, leading to an weighted average partition coefficient value of the test substance as 15.953 (US EPA, 2018). Based on the estimated partition coefficient value of 15.953, the test substance is considered to be not bioavailable - difficult to measure experimentally (US EPA, 2012). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Remarks:
Calculation method
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Refer to section 13 of IUCLID for details on the read-across justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
read-across source
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
Computational approach in OECD Guideline 107
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
Computational approach in EU A.8
Deviations:
no
Principles of method if other than guideline:
Firstly, the water solubility of the test substance was determined based on CMC and the n-octanol solubility according to OECD Guideline 105. The partition coefficient was then calculated from ratio of the solubility of the test substance in octanol and water.
GLP compliance:
no
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Analytical method:
other: Computational approach
Key result
Type:
Pow
Partition coefficient:
ca. 29 000 - ca. 33 000
Temp.:
20 °C
Remarks on result:
other: based on ratio of solubility in n-octanol and water.
Key result
Type:
log Pow
Partition coefficient:
ca. 4.46 - ca. 4.52
Temp.:
20 °C
Remarks on result:
other: based on ratio of solubility in n-octanol and water.
Details on results:
-Solubility of the test substance in n-octanol: 29 to 33 g/L (ref: Envigo, 2018)
-Solubility of the test substance in water assesed based on weight of evidence approach : <=1 mg/L(refer to the water solubility endpoint summary)

The log Pow was calculated according to the equation with lower limit of n-octanol solubility.
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 29000 mg/L / 1 mg/L
= 29000

Log Pow: 4.4623

The log Pow was calculated according to the equation with upper of n-octanol solubility.
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 33000 mg/L / 1 mg/L
= 33000

Log Pow: 4.518

Based on n-octanol solubility ranges Log Pow of the test substance in range of 4.4623 to 4.518.
Conclusions:
Under the study conditions, the calculated partition coefficient (log Pow) of the read across substance, based on solubility in n-octanol and water (based on WoE), was determined to be 4.46-4.52 at 20°C.
Executive summary:

A study was conducted to determine partition coefficient of the read across substance, 'di-C16 and C18-unsatd. AAEMIM-MS', from the ratio of the solubility in n-octanol and water, according to the calculation method specified in the OECD Guideline 107 and EU Method A.8. The water solubility of the test substance was assessed based on weight of evidance approach is <=1 mg/L based on critical micelle concentration (CMC) and the n-octanol solubility range was determined to be 29 to 33 g/L according to OECD Guideline 105 (Envigo, 2018). The calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol ranges 29 and 33 g/L and water, was calculated to be 4.46 to 4.52, respectively. Under the study conditions, the calculated partition coefficient (log Pow) of the read across substance, based on solubility in n-octanol and water (based on WoE), was determined to be 4.46-4.52 at 20°C (Croda, 2018).

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Refer to section 13 of IUCLID for details on the read-across justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.
Reason / purpose for cross-reference:
read-across source
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
Computational approach in OECD Guideline 107
Deviations:
no
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
Computational approach in EU A.8
Deviations:
no
Principles of method if other than guideline:
Firstly, the water solubility of the test substance was determined based on CMC and the n-octanol solubility according to OECD Guideline 105. The partition coefficient was then calculated from ratio of the solubility of the test substance in octanol and water.
GLP compliance:
no
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Analytical method:
other: Computational approach
Key result
Type:
Pow
Partition coefficient:
ca. 88.833
Temp.:
20 °C
Remarks on result:
other: based on ratio of solubility in n-octanol and water/CMC
Key result
Type:
log Pow
Partition coefficient:
ca. 1.95
Temp.:
20 °C
Remarks on result:
other: based on ratio of solubility in n-octanol and water/CMC
Details on results:
-Solubility of the test substance in n-octanol: 53.3 g/L (ref: Envigo, 2018)
-Solubility of the test substance in water (based on CMC): 600 mg/L(ref: Envigo, 2018)

The log Pow was calculated according to the equation:
Pow = solubility of the test substance in n-octanol / solubility of the test substance in water
= 53,300 mg/L / 600 mg/L
= 88.83333

Log Pow: 1.95
Conclusions:
Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was determined to be 1.95 at 20°C.
Executive summary:

A study was conducted to determine partition coefficient of the read across substance,'di-C18-22 AAEMIM-MS' from the ratio of the solubility in n-octanol and water, according to the calculation method specified in the OECD Guideline 107 and EU Method A.8. The water solubility of the test substance was determined to be 600 mg/L based on critical micelle concentration (CMC) and the n-octanol solubility was determined to be 53.3 g/L according to OECD Guideline 105 (Envigo, 2018). Under the study conditions, the calculated partition coefficient (log Pow) of the test substance, based on solubility in n-octanol and water, was calculated to be 1.95 at 20°C (Croda, 2018). Based on the results of the read across substance, similar partition coefficient value can be expected for the test substance.

Description of key information

The partition coefficient of the test substance was calculated from the ratio of the solubility of read across substance 'di-C18-22 AAEMIM-MS' in n-octanol and water, according to a calculation method specified in OECD Guideline 107 and EU Method A.8 (Croda, 2018), as well as using QSAR model, KOWWIN (US EPA, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):
4
at the temperature of:
20 °C

Additional information

In absence of an reliable experimental water solubility study, to calculate the log Kow value of the test substance, the endpoint has been assessed using a weight of evidence (WoE) approach, as presented below:

- Calculated log Kow of the test substance, ' di-C16-18 satd. and C18-24 unsatd. AAEMIM-MS': 4.9-5 at 20°C (calculated based on ratio of experimental n-octanol solubility and WoE water solubility value); indicating high lipophilicity;

- Weighted average QSAR based water solubility of test substance 'di-C16-18-satd. and C18-24-unsatd. AAEMIM-MS': 15.953 at 25 °C using KOWWIN v1.68 model (US EPA, 2018); the estimates for the major constituents were considered to be reliable with restrictions, as they do not completely fall within the applicability domain.

- Calculated log Kow value of similar Croda substances: (a) ‘Fatty acids, rape-oil, hydrogenated, reaction products with diethylenetriamine, di-Me sulfate-quaternized ('di-C18-22 AAEMIM-MS'): 1.95 at 20°C (calculated based on solubility ratio); indicating low lipophilicity; but the result was considered to be questionable; overall concluded to have higher lipophilicity, based on structure/nature of the substance along with weight of evidence from other similar substances and QSAR predictions (b) Imidazolium compounds, 2-(C9-19 and C9-19-unsatd. alkyl)-1-[(C10-20 and C10-20-unsatd. amido)ethyl]-4,5-dihydro-1-Me, Me sulfates (‘di-C16 and C18-unsatd. AAEMIM-MS’): 4.46-4.52 at 20°C (calculated based on solubility ratio); indicating high lipophilicity;

 

- Experimental log Kow of similar substances: 4.7 at 22°C (calculated based on solubility ratio) (REACH dossier, EC: 937-237-2); >5.7 mg/L at 22°C (calculated based on solubility ratio) (REACH dossier, EC: 931-745-8); indicating high lipophilicity.

Overall, based on the above weight of evidence information, the log Kow of the test substance can be considered to be >4, indicating low solubility in water or highly lipophilicity. Therefore, a log kow value of 4 has been taken forward for the hazard assessment.