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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: acknowledged and reliable calculation method (ACD/LogD Suite), which also to take also the depnedncy on the pH value into account
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2008
Report date:
2008

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: pH-Value by QSAR-Method
Principles of method if other than guideline:
The QSAR method estimates the partition coefficient (n-octanol/water) in the undissociated and dissociated form - the latter in dependence on the pH value - using a molecule fragment distribution method.
GLP compliance:
no
Type of method:
other: QSAR-Method: ACD/LogD Suite Program, Version 10, Advanced Chemistry Development, Toronto, Canada
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid
EC Number:
700-144-0
Cas Number:
13115-71-4
Molecular formula:
C7H13N3O4
IUPAC Name:
(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid
Constituent 2
Reference substance name:
5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoic acid
IUPAC Name:
5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoic acid

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
-5.59
Temp.:
25 °C
pH:
1
Type:
log Pow
Partition coefficient:
-5.12
Temp.:
25 °C
pH:
7
Type:
log Pow
Partition coefficient:
-6.25
Temp.:
25 °C
pH:
13
Details on results:
The Log Pow is usually calculated for the neutral, non-ionic form (according to the definition of the Log Pow value). But tundissociated form is not existent for this substance over the whole pH range. The partition coefficients for the ionoc forms (Log D) in dependence on the pH values are listed below :

pH = 1 Log D = -5.59
pH = 3 Log D = - 5.14
pH = 5 Log D = - 4.99
pH = 7 Log D = - 5.12
pH = 9 Log D = - 6.09
pH = 11 Log D = - 6.25
pH = 13 Log D = - 6.25



Any other information on results incl. tables

The substance contains an acid and a basic group. As consequence, there does not exist a pH value, at which the substance is stable in the complete undissociated form.

The "theoretical" Log Pow of the undissociated form can be calculated as - 2.5.

Applicant's summary and conclusion

Conclusions:
In the whole ecological relevant pH range from 4 to 9 the partition coefficient is very low.