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EC number: 270-291-9 | CAS number: 68424-31-7
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)
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- see the attached justification in section 13
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Dissociating properties:
- no
- Remarks:
- 3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7) & 3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
- Conclusions:
- The substance, CAS 68424-31-7 ; EC 270-291-9, is analogous to the substances to be
read across to, in terms of basic form, and the degree of substitution of functional groups
is not considered to effect the proposed read across for the endpoint of dissociation constants. Based on the available information to read across to, the substance is not expected to have dissociating properties - Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation with use of SPARC pKa online calculator v4.5, 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:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation with use of SPARC pKa online calculator v4.5, 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".
No dissociation could be determined within the range pH = -0.2 - 14.
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
No dissociation could be determined within the range pH = -0.2 - 14.
Description of key information
no dissociation
Key value for chemical safety assessment
Additional information
The dissociation constant of the substance pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids (CAS 68424 -31 -7) was determined by QSAR calculations with SPARC (v4.5) for the two exemplary components covering both ends of the substance specification. 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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