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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:
2019
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 Calculator v6.00


2. MODEL (incl. version number)
SPARC - pKa


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1a) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCC
Constituent 1b) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCC
Constituent 1c) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCC=CCCCCCCC
Constituent 1d) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCCCC
Constiuent 1e) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCC=CCCCCCCCC
Constituent 2a) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCC
Constituent 2b) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCC
Constituent 2c) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC
Constituent 2d) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC
Constituent 2e) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC
Constituent 3a) C(CCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3b) C(CCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3c) C(CCCCCCC=CCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3d) C(CCCCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Consttuent 3e) C(CCCCCCCC=CCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3f) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3g) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constiuent 3h) C(CCCC)(CCCP(=O)(ONCCCCCCCC=CCCCCCCC)OP(C)(C)=O)CC
Constituent 3i) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3j) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(C)(C)=O)CCCCCCCC
Constituent 3k) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3l) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3m) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3n) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3o) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC)CC
Constituent 3p) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3q) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3r) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3s) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3t) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3u) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3v) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3w) C(=CCCCCCCCC)CCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC
Constituent 3x) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3y) C(=CCCCCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3z) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3a-a) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3a-b) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCC
Constituent 3a-c) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 4a-d) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCCCC


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:
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 1a) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCC
Constituent 1b) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCC
Constituent 1c) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCC=CCCCCCCC
Constituent 1d) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCCCCCCCCCCC
Constiuent 1e) C(CCCC)(CC)COP(=O)(O)ONCCCCCCCCC=CCCCCCCCC
Constituent 2a) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCC
Constituent 2b) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCC
Constituent 2c) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC
Constituent 2d) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC
Constituent 2e) C(CCCC)(CC)COP(=O)(OCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC
Constituent 3a) C(CCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3b) C(CCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3c) C(CCCCCCC=CCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3d) C(CCCCCCCCCCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Consttuent 3e) C(CCCCCCCC=CCCCCCCCC)NOP(C)(=O)OP(C)(C)=O
Constituent 3f) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3g) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constiuent 3h) C(CCCC)(CCCP(=O)(ONCCCCCCCC=CCCCCCCC)OP(C)(C)=O)CC
Constituent 3i) C(CCCC)(CCCP(=O)(ONCCCCCCCCCCCCCCCCCC)OP(C)(C)=O)CC
Constituent 3j) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(C)(C)=O)CCCCCCCC
Constituent 3k) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3l) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3m) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3n) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3o) C(CCCCC)(CCP(C)(=O)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCC=CCCCCCCCC)CC
Constituent 3p) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCC)CC
Constituent 3q) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCC)CC
Constituent 3r) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCC=CCCCCCCC)CC
Constituent 3s) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(=O)(CCCC(CCCC)CC)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3t) C(=CCCCCCCCCNOP(=O)(CCCC(CCCC)CC)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3u) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3v) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3w) C(=CCCCCCCCC)CCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC
Constituent 3x) C(CCCCC)(CCP(=O)(CCC(CCCC)CC)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 3y) C(=CCCCCCCCCNOP(C)(=O)OP(=O)(CCC(CCCCC)CC)CCC(CCCC)CC)CCCCCCCC
Constituent 3z) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCC)CC
Constituent 3a-a) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCC)CC
Constituent 3a-b) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCC
Constituent 3a-c) C(CCCCC)(CCP(C)(=O)OP(C)(=O)ONCCCCCCCCCCCCCCCCCC)CC
Constituent 4a-d) C(=CCCCCCCCCNOP(C)(=O)OP(C)(=O)CCC(CCCCC)CC)CCCCCCCC
Dissociating properties:
yes
No.:
#1
pKa:
>= 3.91 - <= 4.71
Temp.:
20 °C
Remarks on result:
other: Range of 40 constituents

Table 1       Estimated pKa (as pH) for each constituent

Number

Constituent Name

Estimated pKa (as pH)

1a

Saturated alkyl C14 ammonium 2etylhexyl dihydrogen phosphate

4.71

1b

Saturated alkyl C16 ammonium 2etylhexyl dihydrogen phosphate

4.71

1c

Unsaturated alkyl C16 ammonium 2etylhexyl dihydrogen phosphate

4.69

1d

Saturated alkyl C18 ammonium 2etylhexyl dihydrogen phosphate

4.71

1e

Unsaturated alkyl C18 ammonium 2etylhexyl dihydrogen phosphate

4.70

2a

Saturated alkyl C14 ammonium 2etylhexyl dihydrogen phosphate

4.14

2b

Saturated alkyl C16 ammonium bis(2ethylhexyl) hydrogen phosphate

4.14

2c

Unsaturated alkyl C16 ammonium bis(2ethylhexyl) hydrogen phosphate

4.13

2d

Saturated alkyl C18 ammonium bis(2ethylhexyl) hydrogen phosphate

4.14

2e

Unsaturated alkyl C18 ammonium bis(2ethylhexyl) hydrogen phosphate

4.14

3a

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 1)

3.93

3b

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 1)

3.93

3c

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 1)

3.91

3d

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 1)

3.93

3e

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 1)

3.92

3f

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 2)

4.03

3g

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 2)

4.03

3h

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 2)

4.01

3i

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 2)

4.03

3j

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 2)

4.02

3k

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 3)

4.04

3l

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 3)

4.04

3m

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 3)

4.03

3n

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 3)

4.04

3o

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 3)

4.04

3p

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 4)

4.06

3q

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 4)

4.06

3r

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 4)

4.04

3s

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 4)

4.06

3t

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 4)

4.05

3u

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 5)

3.95

3v

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 5)

3.95

3w

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 5)

3.92

3x

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 5)

3.95

3y

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 5)

3.95

3z

Saturated alkyl C14 ammonium 2ethylhexyl diphosphate (Combination 6)

3.94

3a-a

Saturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 6)

3.94

3a-b

Unsaturated alkyl C16 ammonium 2ethylhexyl diphosphate (Combination 6)

3.93

3a-c

Saturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 6)

3.94

3a-d

Unsaturated alkyl C18 ammonium 2ethylhexyl diphosphate (Combination 6)

3.93

Conclusions:
A pKa range of 3.91 - 4.71 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 (v6.00) 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 3.91 - 4.71 was predicted for the test item at 20 ℃.

Description of key information

Acid Dissociation Constant (pKa): pKa = 3.91 - 4.71 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 (v6.00) 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 3.91 - 4.71 was predicted for the test item at 20 ℃.