Registration Dossier
Registration Dossier
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EC number: 451-190-0 | CAS number: 156558-98-4
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- 3 substances available for read across
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- see the attached justification in section 13 for the full details.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Dissociating properties:
- no
- Remarks:
- There are no pKas in the range 0 - 15 for any of the read across substances
- Conclusions:
- The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of dissociation constant. The substance is not expected to exhibit dissociation properties as no dissociation could be determined within the range pH = -0.2 -14 for the read across substances.
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Accepted calculation method
- Principles of method if other than guideline:
- Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
- GLP compliance:
- no
- Dissociating properties:
- no
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Accepted calculation method
- Principles of method if other than guideline:
- Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
- GLP compliance:
- no
- Dissociating properties:
- no
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Accepted calculation method
- Principles of method if other than guideline:
- Calculation with use of SPARC pKa online calculator v 4.6, chemical reactivity models for estimation of ionisation pKa in water.
- GLP compliance:
- no
- Dissociating properties:
- no
Referenceopen allclose all
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
There are no pKas in the range 0 - 15 for this molecule.
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
There are no pKas in the range 0 - 15 for this molecule.
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
There are no pKas in the range 0 - 15 for this molecule.
Description of key information
The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of dissociation constant. The substance is not expected to exhibit dissociation properties as no dissociation could be determined within the range pH = -0.2 -14 for the read across substances.
Key value for chemical safety assessment
Additional information
The dissociation constant of the substance Pentaerythritol tetraesters of n-C5, n-C7, n-C8, i-C9 and n-C10 fatty acids (EC 451-190-0) was determined by QSAR calculations with SPARC (v4.6) for the two exemplary components covering both ends of the substance specification (n-C5 tetra and n-C10 tetra) and the component i-C9 tetra.
No dissociation could be determined within the range pH = -0.2 -14.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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