Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 932-164-2 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- September 2010
- 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 limited documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: computer based estimation software advanced chemistry development (ACD) I-Lab web service (ACD/pKa 8.03)
- Deviations:
- no
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- > 15.7 - < 15.8
- Temp.:
- 25 °C
- Remarks on result:
- other: amides, rape-oil, N-(hydroxyethyl), ethoxylated. Functional group: amide
- No.:
- #2
- pKa:
- 14.4
- Temp.:
- 25 °C
- Remarks on result:
- other: amides, rape-oil, N-(hydroxyethyl), ethoxylated. Functional group: hydroxyl
- No.:
- #3
- pKa:
- -0.6
- Temp.:
- 25 °C
- Remarks on result:
- other: amides, rape-oil, N-(hydroxyethyl), ethoxylated. Functional group: amide
- No.:
- #1
- pKa:
- 14.7
- Temp.:
- 25 °C
- Remarks on result:
- other: ethoxylated glycerine. Functional group: hydroxyl
- No.:
- #2
- pKa:
- > 14.3 - < 14.4
- Temp.:
- 25 °C
- Remarks on result:
- other: ethoxylated glycerine. Functional group: hydroxyl
- No.:
- #3
- pKa:
- > 14 - < 14.1
- Temp.:
- 25 °C
- Remarks on result:
- other: ethoxylated glycerine. . Functional group: hydroxyl
- Conclusions:
Component
Dissociation Constant
Functional Group
Result
amides, rape, N-(hydroxyethyl ethoxylated(ethoxy groups n=2 to 5)
pKa1
amide
15.7 to 15.8 ± 0.46
pKa2
hydroxyl
14.4 ± 0.10
pKa3
amide
-0.6 ± 0.10
ethoxylated glycerine (ethoxy groups n= 1 or 2)
pKa1
hydroxyl
14.7 ± 0.46
pKa2
hydroxyl
14.3 to 14.4 ± 0.10
pKa3
hydroxyl
14.0 to 1- Executive summary:
Estimates of dissociation constants were obtained using computer based estimation software ACD/I-Lab Web Service (ACD/pKa 8.03). The following dissociation constant were obtained:
Component Dissociation Constant Functional Group Result amides, rape, N-(hydroxyethyl ethoxylated(ethoxy groups n=2 to 5) pKa1 amide 15.7 to 15.8 ± 0.46 pKa2 hydroxyl 14.4 ± 0.10 pKa3 amide -0.6 ± 0.10 ethoxylated glycerine (ethoxy groups n= 1 or 2) pKa1 hydroxyl 14.7 ± 0.46 pKa2 hydroxyl 14.3 to 14.4 ± 0.10 pKa3 hydroxyl 14.0 to 14.1 ± 0.10
Reference
Description of key information
Estimates of dissociation constants were obtained using computer based estimation software ACD/I-Lab Web Service (ACD/pKa 8.03).
Key value for chemical safety assessment
Additional information
Estimates of dissociation constants were obtained using computer based estimation software ACD/I-Lab Web Service (ACD/pKa 8.03). Dissociation constants are >14 or <0 and therefore out of the range of discussion.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
