Registration Dossier
Registration Dossier
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EC number: 440-850-3 | CAS number: 27311-52-0
Partition coefficient
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:
- 2 010
- 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:
- 2 009
- Bibliographic source:
- Software (ACD Lab Release 12.00 / Product Version: 12.5)
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- -
- EC Number:
- 440-850-3
- EC Name:
- -
- Cas Number:
- 27311-52-0
- Molecular formula:
- C13H14N2O2.2ClH
- IUPAC Name:
- 4-amino-2-[(5-amino-2-hydroxyphenyl)methyl]phenol dihydrochloride
- Reference substance name:
- [TN]Ro 1525[/TN][SPEC][/SPEC] [AM]97.6 %[/AM]
- IUPAC Name:
- [TN]Ro 1525[/TN][SPEC][/SPEC] [AM]97.6 %[/AM]
Constituent 1
Constituent 2
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
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