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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 weighted Log Dow values were calculated for each molecular constituent using Marvin Sketch.
- GLP compliance:
- no
- Type of method:
- other: estimation by calculation
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= -2.37 - <= 2.33
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: Log Dow
- Type:
- log Pow
- Partition coefficient:
- >= -4.53 - <= 2.11
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: log Dow
- Type:
- log Pow
- Partition coefficient:
- >= -3.12 - <= 3.92
- Temp.:
- 25 °C
- pH:
- 9
- Remarks on result:
- other: log Dow
- Conclusions:
- The weighted log Dow of Amines, N-C10-16-alkyltrimethylenedi-, reaction products with chloroacetic acid was in the range of -2.37 to 2.33 at pH 7 for the 24 chemical species contained in the substance.
- Executive summary:
Amines, N-C10-16-alkyltrimethylenedi-, reaction products with chloroacetic acid consists of at > 20 components, therefore it is not possible to determine a single log Dow value which is representative of all components, however the partition coefficients for the various individual components of the substance were calculated using Marvin Sketch.
Log Dow values are considered to be more meaningful for ionised species with regards to environmental risk assessment. According to the Guidance on information requirements an chemical safety assessment “the value of the dissociated molecule determined around a pH of 7 is considered more realistic for PBT and chemical safety assessment” as log Dow values take into consideration ionised and nonionised species.
The weighted log Dow values at pH 7 ranged from -2.37 to 2.33.
- Endpoint:
- partition coefficient
- Remarks:
- Octanol/Water partition coefficient as a function of pH (LogD)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- 1. SOFTWARE
ARChem SPARC. version 4.6
2. MODEL
LogD
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables".
5. APPLICABILITY DOMAIN
See information provided in "Any other information of materials and methods incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation based on SPARC version v4.6, "LogD" model
- Software tool(s) used including version: SPARC v4.6
- Model(s) used: LogD
SPARC calculates the liquid-liquid distribution coefficient as a function of pH. The calculation method conbines the output of two other models: the octanol / water partition coefficient (LogPow) model included in the "Properties" section, and the pKa (dissociation constant) model.
The LogPow is obtained by combining the calculated activities at infinite dilution of the molecular species of interest in each of the liquid phases, as described by Hilal et al. 2004.
For the pKa calculation, SPARC breaks the molecule into two type of functional units: the reaction center (with known chemical properties) and the perturber. pKa of the reaction center is adjusted for the molecule in question using the mechanistic perturbation models.
For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the LogPow and pKa models development and for the external validation are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Any other information on materials and methods incl. tables'.
- Justification of QSAR prediction: see field 'Justification for type of information' and 'overall remarks'. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= -3.742 - <= 2.599
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: logD calculated
- Remarks:
- Please refer to the attached study report for full results
Referenceopen allclose all
Structure |
R |
weighted Log Dow at pH 7 |
1: R-NH-C3H6-NH2 |
C=10 |
-1.48 |
C=12 |
-0.59 |
|
C=14 |
0.30 |
|
C=16 |
1.19 |
|
2: R-N(CH2COOH)-C3H6-NH2 |
C=10 |
-1.52 |
C=12 |
-0.64 |
|
C=14 |
0.25 |
|
C=16 |
1.14 |
|
3: R-NH-C3H6-NH-CH2COOH |
C=10 |
-1.16 |
C=12 |
-0.28 |
|
C=14 |
0.61 |
|
C=16 |
1.50 |
|
4: R-N-C3H6-N(CH2COOH)2 |
C=10 |
-2.07 |
C=12 |
-1.18 |
|
C=14 |
-0.30 |
|
C=16 |
0.59 |
|
5: R-N(CH2COOH)-C3H6-NH-(CH2COOH) |
C=10 |
-2.37 |
C=12 |
-1.48 |
|
C=14 |
-0.59 |
|
C=16 |
0.30 |
|
Dodecylamine |
|
1.44 |
Tetradecylamine |
|
2.33 |
Bis-(3-amino-propyl)-dodecyl-amine |
|
-2.25 |
(3-[(3-amino-propyl)-dodecyl-amino]-propylamino)-acetic acid |
|
-1.89 |
MarvinSketch applies calculation algorithms according to methods described by:
- Viswanadhan and Ghose (VG) (Viswanadhan, 1989)
- Klopman (KLOP) (Klopman, 1994)
- logP data from PHYSPROP© database (PHYS)
- a weighted approach, where the results of the three methods are weighted by using the same factor, resulting in a contribution of 33.3% for each method.
Please see the attached report for full logD results for each representative constituent of this UVCB substance.
Description of key information
Log D = -2.37 to 2.33 (pH 7) (QSAR Calculation, Marvin Sketch, 2013)
log D = -3.742 to 2.599 (pH 7) (QSAR Calculation, SPARC v4.6, 2021)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.599
- at the temperature of:
- 20 °C
Additional information
The experimental determination of the log Pow and the log Dow are not experimentally feasible because Amines, N-C10-16-alkyltrimethylenedi-, reaction products with chloroacetic acid is a mixture and a surfactant.
Log Pow values for the 20 “major components” range from 0.33 to 6.71. The weighted Log Pow value = 3.82 (EpiSuite-KOWWIN). Log Pow values for the 24 chemical species making up the active substance ranged from 2.83 – 5.73 (QSAR Calculation using Marvin Sketch – ChemAxon, 2012).
However, the Log Pow QSAR calculations do not take into account that the 24 chemical species are ionisable species at environmental pH. Log Pow QSAR calculations are only appropriate for neutral molecules.
Log Dow is a more applicable endpoint for risk assessment. Log Dow is pH dependent and is applicable to protonated and unprotonated species.
The log Dow ranges for the 24 chemical species are provided below:
pH 5: log D = -4.53 to 2.11
pH 7: log D = -2.37 to 2.33
pH 9: log D = -3.12 to 3.92
Results from SPARC calculations based on 5 representative constituents yielded the following results:
pH 5: log D = -0.232 to 1.446
pH 7: log D = -3.742 to 2.599
pH 9: log D = -5.002 to 4.437
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