Registration Dossier

Some information in this page has been claimed confidential.

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: calculated result with ACD Physchem Suite version 12.5

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2012
Report Date:
2012

Materials and methods

Test guideline
Qualifier:
equivalent or similar to
Guideline:
other: QSAR-method
Deviations:
yes
Remarks:
QSAR-method
Principles of method if other than guideline:
calculated result with ACD Physchem Suite version 12.5
GLP compliance:
no
Type of method:
other: QSAR-method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
-3.12
pH:
4
Remarks on result:
other: Cation
Type:
log Pow
Partition coefficient:
-3.12
pH:
7
Remarks on result:
other: Cation
Type:
log Pow
Partition coefficient:
0.12
pH:
4
Remarks on result:
other: Anion
Type:
log Pow
Partition coefficient:
-2.01
pH:
7
Remarks on result:
other: Anion
Type:
log Pow
Partition coefficient:
-3.43
pH:
9
Remarks on result:
other: Anion
Details on results:
1,3-dimethylimidazolidine cation has been a calculated log p of -3.12 +- 0.38 (neutral form). The cation is stable and the log D has the same values
between pH=0 and pH=14.
The propionate anion has been a calculated log p of 0.19+-0.18 neutral form). The anion has been a calculated log D of pH=4 of 0.12,
pH=7 of -2.01 and pH=9 of -3.43.

Applicant's summary and conclusion

Conclusions:
result of partition coefficient shows 1,3-dimethylimidazolidine cation has been a calculated log p of -3.12 +- 0.38 (neutral form)
and 1,3-dimethylimidazolidine anion a log p of 0.19+-0.18 (neutral form), calculated result with ACD Physchem Suite version 12.5