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Physical & Chemical properties

Partition coefficient

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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: Use of acknowledged calculation program, especially appropriate for calculating the pH dependence of the partition coefficient

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2009
Report date:
2009

Materials and methods

Principles of method if other than guideline:
ACD/LogD Suite Program, Version 10, Advanced Chemistry Development, Toronto, Canada
GLP compliance:
no
Type of method:
other: QSAR method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1,1,3,3-tetramethylbutylamine
EC Number:
203-491-1
EC Name:
1,1,3,3-tetramethylbutylamine
Cas Number:
107-45-9
Molecular formula:
C8H19N
IUPAC Name:
2,4,4-trimethylpentan-2-amine

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
2.13
Temp.:
25 °C
pH:
11
Type:
log Pow
Partition coefficient:
0.59
Temp.:
25 °C
pH:
9
Type:
log Pow
Partition coefficient:
-0.69
Temp.:
25 °C
pH:
7
Type:
log Pow
Partition coefficient:
-0.77
Temp.:
25 °C
pH:
6
Type:
log Pow
Partition coefficient:
-0.78
Temp.:
25 °C
pH:
4
Type:
log Pow
Partition coefficient:
-0.78
Temp.:
25 °C
pH:
1
Details on results:
1) The Log Pow value of the neutral, unprotonated amine is calculated
as 2.32. The neutral form is predominantly existent at pH ranges
above 11.
2) Below pH = 11 the partition value (Log D) falls sharply as conesquence
of the ammonium formation to values of – 0.78. The Log D
value at pH = 7 is -0.69. In the environmental relevant pH range from
9 to 4 the partition coefficient drops from 0.59 to -0.78.

Applicant's summary and conclusion