2,2-bis(hydroxymethyl)propionic acid

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting 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 limited documentation / justification

Remarks:

Danish (Q)SAR Database

Justification for type of information:

1. SOFTWARE: Danish (Q)SAR Database

2. MODEL: EPI WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(O)C(C)(CO)CO

Qualifier:

no guideline followed

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES (used for QSAR prediction): C(=O)(O)C(C)(CO)CO

Type:

log Pow

Partition coefficient:

ca. -1.07

Temp.:

25 °C

Remarks on result:

other: QSAR prediced (EPI WSKOW v.1.42)

Conclusions:

Within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.

Executive summary:

Within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2007-05-03

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

not specified

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Analytical purity: > 98% GC purity
- Lot/batch No.: 561058
- Storage condition of test material: room temperature

Analytical method:

gas chromatography

other: HPLC with refractive detector

Key result

Type:

log Pow

Partition coefficient:

>= 1.1 - <= 1.15

Temp.:

20 °C

pH:

>= 3.3 - <= 3.4

Details on results:

pH in water phase

pH of the aqueous phase before and after the experiment: before 6.8, after 3.4

 

Flask	Water phase	n-octanol phase
1:1	1.289 mg/ml	0.090 mg/ml
1:2	1.182 mg/ml	0.083 mg/ml
2:1	1.311 mg/ml	0.103 mg/ml

 

Flask	Log Pow
1:1	1.15
1:2	1.15
2:1	1.10

Conclusions:

The Log Pow of Bis-MPA is -1.1 at 20 °C.

Executive summary:

In a study according to OECD Guideline 107 the Log Pow of Bis-MPA was determined to be -1.1 at 20 °C using the shake flask method.

Description of key information

In a study according to OECD Guideline 107 the Log Pow of Bis-MPA was determined to be -1.1 at 20 °C

 

Supportingly, within the Danish (Q)SAR Database report, a log Kow of -1.07 is predicted, using the EPI WSKOW model.

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.1

at the temperature of:

20 °C