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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
September 21-27, 2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline, GLP compliant, available as an unpublished report, acceptable with restrictions.
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.2 - 6.5
Temp.:
23 °C
pH:
6.2
Details on results:
76 area -% from log Pow = 2.2 to log Pow = 3.0, 24 area- % from log Pow = 3.0 to log Pow = 5.7, 0.3 area=% log Pow >6.5. Main constituent (57 area-%): log Pow = 2.2

N/a

Conclusions:
The test item, CAS number 64742-83-2, consists of a mixture of compounds with log Pow values in a range from log Pow = 2.2 to >6.5.
Executive summary:

The test item, CAS number 64742-83-2, consists of a mixture of compounds with log Pow values in a range from log Pow = 2.2 to >6.5. This study is GLP compliant and follows a standard guideline. It si reliable and suitable for use as a key study.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
23.10-31.10.2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline, available as an unpublished report, limitations in reporting but otherwise adequate for assessment
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.2 - 6.5
Temp.:
23 °C
pH:
6.2
Details on results:
59 area% from log Pow = 2.2 to log Pow = 3.0, 39 area % from log Pow >3.0 to log Pow = 6.1, 1.9 area % log Pow >6.5. Main constituent 1 (33 area %): log Pow = 2.2. Main constituent 2 (26 area %): log Pow = 2.8

N/a

Conclusions:
CAS number 68475-70-7 consists of a mixture of compounds woth log Pow values in the range from log Pow = 2.2 to > 6.5
Executive summary:

CAS number 68475-70-7 consists of a mixture of compounds woth log Pow values in the range from log Pow = 2.2 to > 6.5. This study is GLP compliant and follows a standard guideline. It is reliable and suitable for use as a key study.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
July 20 - September 6, 2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline, GLP compliant, available as an unpublished report, acceptable with restrictions.
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.8 - 6.5
Temp.:
23 °C
pH:
6.2
Details on results:
0.1 area % from log Pow = 2.8 to log Pow = 3.0; 89 area % from log Pow 3.0 to log Pow = 6.5; 11 area % log Pow > 6.5

N/a

Conclusions:
CAS number 68477-39-4 consists of a mixture of compounds with log Pow values in the range from 2.8 to >6.5.
Executive summary:

CAS number 68477-39-4 consists of a mixture of compounds with log Pow values in the range from 2.8 to >6.5. This study is GLP compliant and follows a standard guideline. It is considered reliable and suitable for use as a key study.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Not reported date of report 15 September 2004
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP compliant report available as unpublished report, acceptable with restrictions
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 3.3 - < 5.4
Temp.:
25 °C
Remarks on result:
other: pH not reported.
Details on results:
The principal constituents of MRD-03-769 were found to have Log Pow values between 3.3 and 5.4

The principal constituents of MRD-03-769 were found to have Log Pow values between 3.3 and 5.4 at 25 Degs C. pH not reported

Conclusions:
The principal constituents of MRD-03-769 were found to have Log Pow values between 3.3 and 5.4
Executive summary:

This is a GLP compliant, guideline study considered adequate for assessment. The principal constituents of MRD-03-769 were found to have Log Pow values between 3.3 and 5.4

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
October 22-25, 2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline, GLP compliant, available as an unpublished report, acceptable with restrictions.
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Type:
log Pow
Partition coefficient:
2.7 - 6.5
Temp.:
23 °C
pH:
6.2
Details on results:
log Pow < 3.0 is 48.4 area %; log Pow < 6.5 is 88.6 area %; and log Pow >6.5 is 11.4 area %.
Temperature assumed

N/a

Conclusions:
The constituents of CAS number 90989-43-8 exhibit log Pow values from 2.7 to above 6.5.
Executive summary:

The constituents of CAS number 90989-43-8 exhibit log Pow values from 2.7 to above 6.5. This study is GLP compliant and follows a standard guideline. This study is considered reliable and suitable for use.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
July 20 - September 05, 2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP, Guideline, available as an unpublished report, limitations in reporting but otherwise adequate for assessment
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.2 - 5.3
Temp.:
23 °C
pH:
6.2
Details on results:
log Pow = 2.2 to 3.0: 80.2 area %, log Pow 3.0 to 5.3: 19.8 area %

N/a

Conclusions:
CAS number 68527-23-1 consists of a mixture of compounds with log Pow values in the range from log Pow = 2.2 to 5.3
Executive summary:

CAS number 68527-23-1 consists of a mixture of compounds with log Pow values in the range from log Pow = 2.2 to 5.3. This study is GLP compliant and follows a standard guideline. This study is considered reliable and suitable for use.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
-
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:
Episuite and the KOWWIN models are well documented and commonly used QSAR for predicting the partition coefficient of chemicals. Constituents within LOA streams fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
Principles of method if other than guideline:
KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds and gives relevant experimental data, if available. KOWWIN requires only a chemical structure to estimate a log P using an atom/fragment contribution method. The model is based on methodologies laid out in Meylan et al. (1995).
GLP compliance:
not specified
Specific details on test material used for the study:
N/a
Key result
Type:
log Pow
Partition coefficient:
>= 1.53 - <= 7.22
Remarks on result:
other: Result from QSAR prediciton and relevant experimental values. Range based on the measured constituents in the streams.
Details on results:
Details of the constituents and their relevant log Kow are found in the document attached as background material and in the PBT report, respectively (see cross-reference).

N/a

Conclusions:
Constituents of this category reported predicted log Kow values ranging from 1.53 to 7.22. Details of the constituents and their relevant log Kow are found in the document attached as background material and in the PBT report, respectively (see cross-reference).
Executive summary:

The log Kow values of the measured constituents (at equal or above 0.1% w/w) of this category have been predicted from the EPISUITE v4.11 KOWWIN (2017) program, which predicts the log Kow values using the methodology described by Meylan et al. (1995) and reports measured values when available. Constituents of this category reported predicted log Kow values ranging from 1.53 to 7.22.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
September 21-28, 2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline, GLP compliant, available as an unpublished report, acceptable with restrictions.
Justification for type of information:
N/a
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Principles of method if other than guideline:
N/a
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
N/a
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.2 - 5.5
Temp.:
23 °C
pH:
6.2
Details on results:
68 area -% from log Pow = 2.2 to log Pow = 3.0, 32 area- % from log Pow > 3.0 to log Pow = 5.5 Main constituent (39 area-%): log Pow = 2.2

N/a

Conclusions:
The test item, CAS number 64742-83-2, consists of a mixture of compounds with log Pow values in a range from log Pow = 2.2 to 5.5
Executive summary:

The test item, CAS number 64742-83-2, consists of a mixture of compounds with log Pow values in a range from log Pow = 2.2 to 5.5. This study is GLP compliant and follows a standard guideline. It si reliable and suitable for use as a supporting study.

Description of key information

Partition Coefficient (log Kow) data are available for streams within this Category. Values ranged between 2.2 and 6.5. The QSAR-predicted range of log Kow for the measured constituents (at equal or above 0.1% w/w) of this category is 1.53 - 7.22.

Key value for chemical safety assessment

Additional information

A summary of the available category stream partition coefficient data (reported in the study records) is provided below.

 

64742-83-2: 2.2 to >6.5 (K) (GKA Competence Center BASF 2008).

64742-83-2: 2.2 to 5.5 (S) (GKA Competence Center BASF 2008).

68475-70-7: 2.2 to > 6.5 (GKA Competence Center BASF 2008).

68477-39-4: 2.8 to >6.5 (GKA Competence Center BASF 2008).

68527-23-1: 2.2-5.3 (GKA Competence Center BASF 2008).

68921-67-5: 3.3-5.4 (Huntingdon Life Sciences 2004).

90989-43-8: 2.7 ->6.5 (GKA Competence Center BASF 2008).

 

This category is well characterised and the constituents present in the streams are well known. The log Kow values of the measured constituents (at equal or above 0.1% w/w) of this category have been obtained from the EPISUITE v4.11 KOWWIN (2017) program, which predicts the log Kow values using the methodology described by Meylan et al. (1995) and reports measured values when available. Constituents of this category reported a mixture of measured and predicted log Kow values ranging from 1.53 to 7.22.