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EC number: 308-732-5 | CAS number: 98219-63-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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.
Referenceopen allclose all
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 | |||||||||
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
