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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
other: Estimation
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
comparable to guideline study
Remarks:
Well documented estimation of the log P under GLP conditions.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Log P is estimated based on the use of empirically derived atomic or group fragment constants and structural factors which when summed for the whole molecule estimate the partition coefficient directly. Reference is made to the Handbook of Chemical Property Estimation methods, fourth edition by W.J. Lyman et al., 1990.
GLP compliance:
yes (incl. certificate)
Type of method:
other: Estimation based on chemical structure
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): Jeffcat ZR50
- Physical state: Liquid
- Batch: PFW100207
- Composition of test material, percentage of components: contains 0.03% water
- Storage conditions: in cool, well-ventilated area
Type:
log Pow
Partition coefficient:
-1.68
Remarks on result:
other: Log P is estimated, temperature and pH are not applicable. A temperature of 20°C can be assumed.
Details on results:
From the molecular structure, Jeffamine ZR50 contains 13 carbon atom fragments, 30 hydrogen atom fragments, 3 tertiary amine fragments and 1 OH fragment. Thus fragment constants of value 0.20 (-C- fragment), 0.23 (-H fragment), - 2.18 (tertiary amine fragment) and -1.64 (-OH fragment) applies. The sum of the fragments in the molecule was therefore calculated as 1.32.

Also present in the molecule are 16 bonds radiating from the tertiary amines, therefore the fbYN factor must be applied. This is applied as (16-1) (-0.20). The sum of the factors was therefore obtained as -3.00.

From the sum of fragments and factors the partition coefficient was estimated by calculation as -1.68 log units.

The estimation refers to the uncharged molecule.
Conclusions:
The estimated log Pow value for the test substance is -1.68. The estimation refers to the uncharged molecule.
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
23 July 2012 - 25 August 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): Jeffcat ZR-50
- Substance type: organic
- Appearance: pale yellow liquid
- Physical state: Liquid
- Composition of test material, percentage of components: 0.03% water, 12.18 meq/g total amine
- Lot/batch No.: PFW100207
- Storage condition of test material: room temperature in the dark
Analytical method:
gas chromatography
Type:
Pow
Partition coefficient:
3.88
Temp.:
22.6 °C
pH:
12
Type:
log Pow
Partition coefficient:
0.587
Temp.:
22.6 °C
pH:
12
Details on results:
Duplicate log Pow values of 0.615/0.615, 0.623/0.562 and 0.503/0.607 were calculated for the octanol/water ratio 1:2, 1:1 and 2:1, respectively.

The test item contains three ionizable nitrogen atoms in the structure with computer estimated pKa values of 5.74, 9.11 and 9.94. Therefore the n-octanol saturated water was adjusted to pH 12 to ensure the test item was paritioned in its non-ionized form. As testing was carried out at pH 12 this does not truly reflect the properties of the test item at an environmentally relevant pH (pH5-pH9). In this pH range either some or all the ionizable groups would be charged which would increase the water solubility and lower the partition coefficient for the test item. For this reason the result can be taken as a worst-case and in most environmentally relevant situations the partition coefficient would be lower than the value reported.
Conclusions:
The partition coefficient of the test substance has been determined to be 3.88 at 22.6 ± 1.0°C (log Pow 0.587) at pH 12.0, using the shake-flask method.

Description of key information

The partition coefficient of the test substance was determined in a GLP-compliant study according to OECD method 107, to be 0.587 (Log value), following the shake flask method (Tarran, 2012).

Key value for chemical safety assessment

Log Kow (Log Pow):
0.587
at the temperature of:
22.6 °C

Additional information

The log Pow of the test substance was determined in two studies. In one study, the log Pow of the test substance was determined following a scientifically accepted calculation method. In the other study, the log Pow of the test substance was experimentally determined according to OECD Guideline 107 and EC A.8 to be 0.587 at 22.6 °C and pH 12, following the shake flask method (Tarran, 2012). The latter study was selected as the key study.