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Partition coefficient

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Endpoint:
partition coefficient
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
EPI Suite™ v4.10 (Syracuse Research Corp., USA)

2. MODEL
KOWWIN™ v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: c1(OCC(O)CN(CCN=C(C)CC(C)C)CCN=C(C)CC(C)C)ccc(C(C)(C)c2ccc(OCC(O)CN(CCN=C(C)CC(C)C)CCN=C(C)CC(C)C)cc2)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See also attached QPRF
- Descriptor domain:
a) Domains: the QSAR is applicable for organic compounds
b) The substance is not in the training set
c) Considerations on structural analogues: not considered
d) The substance falls within the MW boundaries set in the QMRF

- Structural and mechanistic domains:
Not relevant for the KOWWIN model

- Similarity with analogues in the training set:
Not considered

- Other considerations (as appropriate):
-

6. ADEQUACY OF THE RESULT
he final result is considered adequate for a regulatory conclusion.
Principles of method if other than guideline:
It was technically not possible to determine the partition coefficient of the resin part of the test item using the HPLC method. As the determination of the partition coefficient was not successful at neutral pH, an attempt to determine it at pH 10 was not made. The shake flask method and the estimation method could not be applied as no analytical method for the determination of the quantification of the test item in water was available. Hence, the calculation method was carried out for a representative structure of the test item. The calculation method was used for a estimation of the Pow of the test item. Calculation was performed using the Rekker calculation method (PrologP 6.0, module in Pallas 3.0, CompuDrug International, San Francisco, CA, USA). 
GLP compliance:
yes
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
18.07
Temp.:
20 °C
pH:
7
Remarks on result:
other: The temperature and pH are not stated so assumed standard. 2
Conclusions:
The log Pow of the test item was calculated to be using KOWWIN™ v1.68 QSAR model.
Executive summary:

It was technically not possible to determine the partition coefficient of the resin part of the test item using the HPLC method. As the determination of the partition coefficient was not successful at neutral pH, an attempt to determine it at pH 10 was not made. The shake flask method and the estimation method could not be applied as no analytical method for the determination of the quantification of the test item in water was available. Hence, the calculation method was carried out for a representative structure of the test item. The calculation method was used for a estimation of the Pow of the test item. Calculation was performed using the KOWWIN™ v1.68 QSAR model.  The Pow of the test item was calculated to be 18.07.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
The reference used is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Eventhough the principes of the method used is not described, the values are acceptable as they are from a reliable secondary source.
GLP compliance:
not specified
Type of method:
flask method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.15
Temp.:
25 °C
pH:
7
Remarks on result:
other: The pH is not stated so assumed standard.
Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
The reference used is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Eventhough the principes of the method used is not described, the values are acceptable as they are from a reliable secondary source.
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
Remarks on result:
other: The pH is not stated so assumed standard.
Endpoint:
partition coefficient
Type of information:
read-across based on grouping of substances (category approach)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
The reference used is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Eventhough the principes of the method used is not described, the values are acceptable as they are from a reliable secondary source.
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
0.88
Temp.:
20 °C
pH:
7
Remarks on result:
other: The pH and temperature are not stated so assumed standard.
Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
The reference used is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Eventhough the principes of the method used is not described, the values are acceptable as they are from a reliable secondary source.
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.12
Temp.:
25 °C
pH:
7
Remarks on result:
other: The pH is not stated so assumed standard.
Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
The reference used is an extensive compilation of published data. Each record is evaluated and the preferred value is identified for each substance. Eventhough the principes of the method used is not described, the values are acceptable as they are from a reliable secondary source.
GLP compliance:
not specified
Type of method:
other: not specified
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.15
Temp.:
25 °C
pH:
7
Remarks on result:
other: The pH is not stated so assumed standard.

Description of key information

It was technically not possible to determine the partition coefficient of the resin part of the test item using the HPLC method. As the determination of the partition coefficient was not successful at neutral pH, an attempt to determine it at pH 10 was not made. The shake flask method and the estimation method could not be applied as no analytical method for the determination of the quantification of the test item in water was available. Hence, the calculation method was carried out for a representative structure of the test item. The calculation method was used for a estimation of the Pow of the test item. Calculation was performed using ) using WSKOW version 1.41 as part of EPI Suite™. The Pow of the test item was calculated to be 1.2´1018(log Pow18.1).

The log Pow of the xylene mixed isomers ranges from 3.12 to 3.2. The log Pow of m-xylene was reported as 3.2, for o-xylene as 3.12, for p-xylene the log Pow is 3.15, and for ethylbenzene the log Pow is 3.15. The log Pow for n-butanol is 0.88.

Key value for chemical safety assessment

Log Kow (Log Pow):
18.1
at the temperature of:
20 °C

Additional information


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