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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2004
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
-1.77
Temp.:
25 °C
pH:
4
Remarks on result:
other: 95%. confidence intervals: -1.78 to (-1.76)
Type:
log Pow
Partition coefficient:
-0.06
Temp.:
25 °C
pH:
7
Remarks on result:
other: 95%. confidence intervals: -0.07 to (-0.05)
Type:
log Pow
Partition coefficient:
1.95
Temp.:
25 °C
pH:
9
Remarks on result:
other: 95%. confidence intervals: 1.91 to 1.98
Details on results:
Since the test substance was not stable at pH 9, equilibration time was shortened to 1 hour. During this time, test substance remained stable. Recoveryrates were satisfactory (90- 110 %) except in one sample. This shows that the test substance remained stable within experimental time.

The test substance contains ionizable functional groups (one primary and two secondary amino groups) and thus exhibits several pKa values, the n-octanol/water partition coefficient had to be determined in dependence on the pH value. Measurements were performed in aqueous buffer solutions at pH 4, 7 and 9.

Conclusions:
For carbamic acid [(1S)-,2-[(2-aminoethyl)amino]-1-[(4-ethoxyphenyl)methyl]ethyl]-,phenylmethyl ester, dihydrochloride (9Cl) partition coefficients of -1.77, (pH 4), -0.06 (pH 7) and 1.95 (pH 9) were measured at 25 °C.
Executive summary:
The flask-shaking method following the EU Method A.8 (Partition Coefficient) was used to determine the partition coefficient of carbamic acid [(1S)-,2-[(2-aminoethyl)amino]-1-[(4-ethoxyphenyl)methyl]ethyl]-,phenylmethyl ester, dihydrochloride (9Cl) at 25 °C.Since the substance contains ionizable functional groups (one primary and two secondary amino groups) and thus exhibits several pKa values, the n-octanol/water partition coefficient had to be determined in dependence on the pH value. Measurements were performed in aqueous buffer solutions pH 4, 7 and 9. The concentration of carbamic acid [(1S)-,2-[(2-aminoethyl)amino]-1-[(4-ethoxyphenyl)methyl]ethyl]-,phenylmethyl ester, dihydrochloride (9Cl)in each phase after equilibrationwas analyzed by HPLC. Partition coefficients of -1.77, (pH 4), -0.06 (pH 7) and 1.95 (pH 9) were measured.

Description of key information

For carbamic acid [(1S)-,2-[(2-aminoethyl)amino]-1-[(4-ethoxyphenyl)methyl]ethyl]-,phenylmethyl ester, dihydrochloride (9Cl) partition coefficients of -1.77, (pH 4), -0.06 (pH 7) and 1.95 (pH 9) were measured at 25 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.06
at the temperature of:
25 °C

Additional information

Since carbamic acid [(1S)-,2-[(2-aminoethyl)amino]-1-[(4-ethoxyphenyl)methyl]ethyl]-,phenylmethyl ester, dihydrochloride (9Cl) contains ionizable functional groups (one primary and two secondary amino groups) and thus exhibits several pKa values, the n-octanol/water partition coefficient had to be determined in dependence on the pH value.