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Physical & Chemical properties

Dissociation constant

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Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
A rigorous test for SPARC's chemical reactivity models: estimation of more than 4300 ionizable pKa's
Author:
Hilal, Said, Karickhoff and Carreira
Year:
1995
Bibliographic source:
Quantitative structure activity relationships, 14

Materials and methods

Principles of method if other than guideline:
SPARC has been run based on the reference cited above by entering the SMILES string for 3-methoxybutan-1-ol. Only one ionisable site was identified for this substance so the pKa was calculated based on this site.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
3-methoxybutan-1-ol
EC Number:
219-741-8
EC Name:
3-methoxybutan-1-ol
Cas Number:
2517-43-3
Molecular formula:
C5H12O2
IUPAC Name:
3-methoxybutan-1-ol
Details on test material:
No data

Results and discussion

Dissociating properties:
yes
Dissociation constant
No.:
#1
pKa:
15.39
Temp.:
25 °C

Applicant's summary and conclusion

Conclusions:
3-methoxybutan-1-ol is calculated as having a dissociation constant of 15.39.
Executive summary:

It is not possible to chck whether 3 -methoxybutan-1 -ol falls within the domain of the model as no information is available on the model parameters in SPARC. However, SPARC is considered a reliable model for calculating pKa and is considered suitable for use for this endpoint. 3-methoxybutan-1-ol is calculated as having a dissociation constant of 15.39.