Registration Dossier
Registration Dossier
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EC number: 217-803-9 | CAS number: 1962-75-0
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- May 2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimated using QSAR (SPARC Software), in accordance with REACH Annex XI.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More than 4300 Ionizaiton pKa's.
- Author:
- Hilal SH, Karickhoff SW
- Year:
- 1 995
- Bibliographic source:
- Quant. Struct. Act. Relat., (1995) 14, pp.348-355, as implemented in SPARC, March 2008 release w. 4.2.1405-s.4.2.1408
Materials and methods
Test guideline
- Guideline:
- other: QSAR (SPARC) used for estimation, in accordance with REACH Annex XI.
- Principles of method if other than guideline:
- Estimated using SPARC Software
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Dibutyl terephthalate
- EC Number:
- 217-803-9
- EC Name:
- Dibutyl terephthalate
- Cas Number:
- 1962-75-0
- Molecular formula:
- C16H22O4
- IUPAC Name:
- 1,4-dibutyl benzene-1,4-dicarboxylate
Constituent 1
Results and discussion
- Dissociating properties:
- no
Dissociation constant
- pKa:
- -5.3
- Temp.:
- 25 °C
Applicant's summary and conclusion
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