Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method

Data source

Reference
Reference Type:
other: estimation software
Title:
Unnamed
Year:
2000

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Principles of method if other than guideline:
KOWWIN program (v.167): scientifically accepted calculation method for organic chemicals
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: estimated by calculation
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
pH:
ca. 7
Details on results:
The estimation of partition coefficient was done using the computer program KOWWIN v1.67.
The partition coefficient of the multi-constituent substance ‘Reaction mass of biphenyl-2-yl diphenyl phosphate and triphenyl phosphate and bis(biphenyl-2-yl) phenyl phosphate’ was calculated to be >6.5.

Any other information on results incl. tables

Summary of partition coefficients of all constituents (incl. impurity) 

Constituent No.

Constituent

CAS No.

Result Log Pow(version 1.67 estimate)

Result Log Pow (experimental value)

1

Phosphoric acid, [1,1'-biphenyl]-2-yl diphenyl ester

132-29-6

6.46

-----

2

Phosphoric acid, triphenyl ester

115-86-6

4.70

4.59

[HANSCH, C ET AL.(1995)]

3

Phosphoric acid, bis([1,1'-biphenyl]-2-yl) phenyl ester

597-79-5

8.23

-----

4 (Impurity)

[1,1'-Biphenyl]-2-ol, phosphate (3:1)

132-28-5

9.99

-----

 

Result:Constituent 2 with CAS 115-86-6 has the lowest partition coefficient (version 1.67 estimate): Log Pow = 4.70. In addition an experimental value is available for this constituent: Log Pow = 4.59. The remaining constituents (incl. impurity) have estimated partition coefficients in the range of 6.5 to 10.0.

 

Hence, the overall result is:

Log Pow = 4.59 to > 6.5 

 

Based on manufacturer/producer data (MSDS data without proof) the partition coefficient of the multi-constituent substance ‘Reaction mass of biphenyl-2-yl diphenyl phosphate and triphenyl phosphate and bis(biphenyl-2-yl) phenyl phosphate’ is Log Pow = 4.59 to >6.50.The estimated partition coefficient is nearly consistent with this experimental value. The lowest estimated partition coefficient, which differs from the experimental value is not of significant importance because all other constituents have a Log Pow > 6.5.

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the multi-constituent substance ‘Reaction mass of biphenyl-2-yl diphenyl phosphate and triphenyl phosphate and bis(biphenyl-2-yl) phenyl phosphate’ was calculated to be >6.5 (logPow at 25°C).