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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

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Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: accepted calculation method
Justification for type of information:
Read across is based on a structurally similar material. An analogue justification is attached in section 13 of dataset.
Reason / purpose for cross-reference:
read-across source
Guideline:
other: calculated
Principles of method if other than guideline:
Methode: calulated based on KOWWIN v1.67
GLP compliance:
no
Type of method:
other: calculated
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-3.86
Temp.:
25 °C
pH:
7

The data refer to the uncharged molecule.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically acceptable calculateion
Justification for type of information:
Read across is based on a structurally similar material.
Reason / purpose for cross-reference:
read-across source
Guideline:
other: calculated
Principles of method if other than guideline:
(Inkrementenmethode nach Hansch und Leo mit Computerprogramm Udrive, Version 3.54 (Daylight Chem. Info. Systems, Inc.))
GLP compliance:
no
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-5.01
Temp.:
25 °C
pH:
7

Calculation was performed without adjustment of pH value. The data refer to the uncharged molecule.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically acceptable calculation
Justification for type of information:
Read across is based on a structurally similar material.
Reason / purpose for cross-reference:
read-across source
Guideline:
other: calcuated
Principles of method if other than guideline:
calculated according Rekker
GLP compliance:
no
Type of method:
other: calculated
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-3.34
Temp.:
25 °C
pH:
7

Calculation was performed without adjustment of pH value. The data refer to the uncharged molecule.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer reviewed data base
Justification for type of information:
Read across is based on a structurally similar material.
Reason / purpose for cross-reference:
read-across source
Guideline:
other: not documented
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0.13
Temp.:
25 °C
pH:
2.5

Study was performed without adjustment of pH value. The substance dissociate within the environmentally relevant pH range (pKa within 1-10). (A pH around 2,5 has been received for 10g/l.) Also calculated values are quite close to the experimental. The standard programm usually calculates these values at 25°C and for the uncharged molecules. Finally the substance is not soluble in current organic solvents (<0.1mg/l). For these reasons the determination of the partition coefficient is scientifically unjustified.

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically acceptable
Justification for type of information:
Read across is based on a structurally similar material.
Reason / purpose for cross-reference:
read-across source
Principles of method if other than guideline:
other: measured
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
other: determination of sodium in both phases
Type:
log Pow
Partition coefficient:
-4.3
Temp.:
25 °C
pH:
4.5
Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer reviewed data base
Justification for type of information:
Read across is based on a structurally similar material.
Reason / purpose for cross-reference:
read-across source
Guideline:
other: calculated
Principles of method if other than guideline:
other (calculated)
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-3.86
Temp.:
25 °C
pH:
7

The data refer to the uncharged molecule.

Description of key information

-3.86 at 25 °C

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.86
at the temperature of:
25 °C

Additional information