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Dissociation constant

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Reference
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

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.