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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
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The result applies for the protonated diamine species of the dissociated substance.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
ACD/LogP DB
Author:
Advanced Chemistry Development, Inc
Year:
2010
Bibliographic source:
software (ACD Lab Release 12.00 / Product Version: 12.5)
Reference Type:
other:
Title:
ACD/Log P
Author:
Advanced Chemistry Development, Inc
Year:
2009
Bibliographic source:
Software (ACD Lab Release 12.00 / Product Version: 12.5)

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: QSAR
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
-0.76
Temp.:
25 °C
Remarks on result:
other: The result applies for the neutral form
Details on results:
See "details on methods".

Applicant's summary and conclusion

Executive summary:

The substance, a HCl -salt of a primary diamine, is available in environmentally relevant pH range in water solutions manly in dissociated from. The diamine part of the substance can be assumed to be in environmentally relevant pHs in predominantly protonated form (dissociation constants of diamines are generally around 10). Additionally, QSARs calculating logKOW are not applicable for salts. Due to these facts the calculation with ACD/Lab Physchem Suite – ACD/Log P DB and ACD/LogD were conducted for the diamine part of the neutral species of the substance. As the databases of ADC/Lab Physchem Suite – ADC/Log P DB and ACD/LogP are based mainly on experimental data measured in environmentally relevant pH range, it can also be assumed, that the result of the calculation reflects the logKOW for the neutral form.

The logKow value was calculated at -0,76 for the default temperature of 25°C. This value can be used for estimating the fate of the substance in aqueous environment.

The logKOW was calculated for the following smiles: Oc2ccc(N)cc2Cc1cc(N)ccc1O