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EC number: 289-108-9 | CAS number: 86014-62-2
Dissociation constant
Administrative data
Link to relevant study record(s)
- 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:
- 1. SOFTWARE
SPARC Automated Reasoning Caclulator v6.0
2. MODEL (incl. version number)
SPARC - pKa
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1) O=P(O)(ON)OCC(CC)CCCC
Constituent 2) O=P(ON)(OCC(CC)CCCC)OCC(CC)CCCC
Constituent 3) O=P(O)(O)OP(=O)(ON)OCC(CC)CCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached justification.
5. APPLICABILITY DOMAIN
Please refer to attached justification.
6. ADEQUACY OF THE RESULT
Please refer to attached justification. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES notation:
Constituent 1) O=P(O)(ON)OCC(CC)CCCC
Constituent 2) O=P(ON)(OCC(CC)CCCC)OCC(CC)CCCC
Constituent 3) O=P(O)(O)OP(=O)(ON)OCC(CC)CCCC - Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 3.94
- Temp.:
- 20 °C
- Remarks on result:
- other: Constituent 1
- No.:
- #1
- pKa:
- 3.35
- Temp.:
- 20 °C
- Remarks on result:
- other: Constituent 2
- No.:
- #1
- pKa:
- >= 0.35 - <= 6.38
- Temp.:
- 20 °C
- Remarks on result:
- other: Constituent 3
- Conclusions:
- A pKa range of 0.35 – 6.38 was predicted for the three test item constituents.
- Executive summary:
The Acid Dissociation Constant (pKa) of the test item was estimated using a procedure designed to be compatible with ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008).
SMILES notations were derived for the associated form of each identified constituent. The SMILES notation for a constituent was entered into the pKa module of SPARC Automated Reasoning Calculator (v6.0) and the model was run. Each identified constituent (in associated form) was assessed to see if they fell within the model’s applicability domain. It was concluded that each constituent was within the domain of SPARC. As such the results of these estimations can be considered to be reliable given the limits of the model.
An overall pKa range of 0.35 – 6.38 was predicted for the test item at 20 ℃.
Reference
Table 1: Estimated absorption coefficients of substance components.
Constituent |
Estimated pKa |
1 |
3.94 |
2 |
3.35 |
3 |
0.35 – 6.38 |
Description of key information
Acid Dissociation Constant (pKa): pKa = 0.35 - 6.38 at 20 ℃); ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
Key value for chemical safety assessment
Additional information
The Acid Dissociation Constant (pKa) of the test item was estimated using a procedure designed to be compatible with ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008).
SMILES notations were derived for the associated form of each identified constituent. The SMILES notation for a constituent was entered into the pKa module of SPARC Automated Reasoning Calculator (v6.0) and the model was run. Each identified constituent (in associated form) was assessed to see if they fell within the model’s applicability domain. It was concluded that each constituent was within the domain of SPARC. As such the results of these estimations can be considered to be reliable given the limits of the model.
An overall pKa range of 0.35 – 6.38 was predicted for the test item at 20 ℃.
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