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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
SOFTWARE
ACD/Percepta

2. MODEL (incl. version number)
ACD/Labs Release 2016.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : N(CCN(C1)CCCN)(C1)CCCN

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Introduction to the 1-Octanol/Water Partitioning Coefficient

The octanol-water partition coefficient, logPo/w, is a measure of a compound’s hydrophobicity, which in many cases correlates well with various other properties of that compound, such as:
## Extraction coefficients;
## Retention on the reversed phase (RP) layers;
## Transport and permeation through membranes;
## Interaction with biological receptors and enzymes;
## Toxicity;
## Biological potency.

Once you have obtained reliable logP values for a series of compounds, you are able to estimate many of their properties that correlate with logP.

Database of Experimental LogP Values

The main sources of experimental data, comprising the ACD/LogP DB were:
## Reference books: ## The Merck Index. An Encyclopedia of Chemicals, Drugs, and Biologicals, O'Neil, M.J., Smith, A., Heckelman, P.E., Budavari, S., Eds. 13th Edition, Merck & Co., Inc., Whitehouse Station, NJ, 2001
## Therapeutic Drugs, Dolery, C., Ed. 2nd Edition, Churchill Livingstone, New York, NY, 1999
## Clarke's Isolation and Identification of Drugs, Moffat, A.C., Jackson, J.V., Moss, M.S., Widdop, B., Eds. 2nd Edition, The Pharmaceutical Press, London, 1986

## Various articles from peer-reviewed scientific journals*
## Other public data sources (online databases, handbooks, etc.)

* - Articles reporting LogP models by other authors were the predominant type among analyzed literature, meaning that each publication contained larger collections of experimental data (usually in the order of tens or hundreds compounds) compiled from corresponding original experimental articles.

In ACD/Percepta, the internal database is directly accessible and searchable under Databases\LogP data source, where each compound is provided with available experimental LogP values and references to the original literature.

Data source

Reference
Title:
ACD/Labs Release 2016.2
Year:
2016
Bibliographic source:
ACD/Percepta - LogP

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Constituent 1
Chemical structure
Reference substance name:
N,N'-bis(3-aminopropyl)piperazine
EC Number:
230-589-1
EC Name:
N,N'-bis(3-aminopropyl)piperazine
Cas Number:
7209-38-3
Molecular formula:
C10H24N4
IUPAC Name:
3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine
Specific details on test material used for the study:
SMILES : N(CCN(C1)CCCN)(C1)CCCN

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
-1.43
Temp.:
25 °C
pH:
12.5
Remarks on result:
other:
Remarks:
QSAR predictes value

Any other information on results incl. tables

ACD/Percepta predicted that N,N'-Bis(3-aminopropyl)piperazine has a log P = -1.43 at 25°C.

Applicant's summary and conclusion

Conclusions:
ACD/Percepta predicted that N,N'-Bis(3-aminopropyl)piperazine has a log P = -1.43 at 25°C.