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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Remarks:
Estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
KOWWIN v1.67 Atom Fragment Contribution method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CS[Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)C)OCC(CC)CCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Current versions of EPIWIN, developed by Syracuse Research Corporation, have not been validated for estimating endpoints for chemicals that contain metals in their molecular structure; therefore, the estimated values derived from the EPIWIN models should be used with caution.
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
yes
Remarks:
, due to the several analytical difficulties the experimental determination was not performed.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Principles of method if other than guideline:
Method (calculated): KOWWIN v1.67 Atom Fragment Contribution method
In principle, the log Pow can be determined experimentally by the flask shaking method (log Pow between -2 and 4, OECD guideline no. 107 and EEC Directive A.8) or alternatively by the HPLC-method as described in EEC Directive A.8 and OECD guideline no. 117 (log Pow between 0 and 6). For expected values Log Pow >6 no experimental methods are provided in the above mentioned guidelines so far. Therefore, during this study the estimation of the partition coefficient was performed by a model calculation.
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Analytical method:
other: not applicable
Type:
log Pow
Partition coefficient:
11
Remarks on result:
other: As the value provided was estimated by calculation, no data are given for temperature and pH.
Details on results:
Neither the HPLC-method nor the flask shaking method were applicable for the determination of the partition coefficient, since the log Pow was expected to be >6. The partition coefficient was estimated by a model calculation.

As significant technical difficulties exist and the presence of the actual named test substance in aqueous solution is doubtful, the current OECD Guidelines 107 or 117 are not suitable for determining the octanol-water partition coefficient of this compound. Therefore, testing will not be conducted and data generated by property-estimation software (e.g., KOWWIN version 1.67) will be reported instead.

Calculated log Pow of parent substance: 11.0

Calculated log Pow of daughter product: 3.68

Conclusions:
The log Pow was estimated to be 11.0. However, because this substance will not exist in contact with water, the log Pow of the expected/stable daughter product (2-ethylhexylthioglycolate) was also calculated and was determined to be 3.68.
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 June 2020 to 29 June 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
30 May 2008
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
27 July 1995
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
13 April 2004
Deviations:
no
GLP compliance:
yes
Type of method:
other: Estimation
Partition coefficient type:
octanol-water
Analytical method:
not specified
Type:
Pow
Partition coefficient:
> 116 000
Temp.:
20 °C
Remarks on result:
other: pH not specified
Type:
log Pow
Partition coefficient:
> 5.06
Temp.:
20 °C
Remarks on result:
other: pH not specified
Details on results:
Approximate solubility in n-octanol: >250 g/L (from Covance Study Number HY14YC)
Solubility in water: 2.16 x 10^-3 g/L
Approximate Pow: >1.16 x 10^5
Approximate log10 Pow: >5.06
The approximate solubilities were determined at 20.0 ± 0.5 °C.
Conclusions:
Under the conditions of the test the partition coefficient of the test material was estimated to be greater than 1.16 x 10^5, log10 Pow of >5.06.
Executive summary:

The partition coefficient of the test material was assessed according to OECD Test Guidelines 107 and 117 and EU Test Method A.8 and in compliance with GLP.

Under the conditions of the test the partition coefficient of the test material was estimated to be greater than 1.16 x 10^5, log10 Pow of >5.06.

Description of key information

Butler (2020)

Under the conditions of the test the partition coefficient of the test material was estimated to be greater than 1.16 x 10^5, log10 Pow of >5.06.

Supporting Study: Tognucci (1999)

The log Pow was estimated to be 11.0.  However, because this substance will not exist in contact with water, the log Pow of the expected/stable daughter product (2-ethylhexylthioglycolate) was also calculated and was determined to be 3.68.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.06
at the temperature of:
20 °C

Additional information

Butler (2020)

The partition coefficient of the test material was assessed according to OECD Test Guidelines 107 and 117 and EU Test Method A.8 and in compliance with GLP.

Under the conditions of the test the partition coefficient of the test material was estimated to be greater than 1.16 x 10^5, log10 Pow of >5.06.

Supporting Study: Tognucci (1999)

The log Pow was estimated to be 11.0.  However, because this substance will not exist in contact with water, the log Pow of the expected/stable daughter product (2-ethylhexylthioglycolate) was also calculated and was determined to be 3.68.