Calcium (S)-2-hydroxypropionate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2013-05-27 to 2013-12-17

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)

Version / remarks:

27 July 1995

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name of test material used in the report: PURACAL PP/USP
- Batch No.: 1107003133
- Appearance: white powder
- Melting Point: >200 °C
- Purity: 99.9%
- Storage: room temperature
- Expiry date: 2016-07-29

Analytical method:

high-performance liquid chromatography

other: ICP-AES for calcium

Key result

Type:

log Pow

Partition coefficient:

< -1.5

Temp.:

20 °C

pH:

7

Remarks on result:

other: based on calcium, standard deviation < ± 0.3 log units

Type:

log Pow

Partition coefficient:

< -2.31

Temp.:

20 °C

pH:

7

Remarks on result:

other: based on lactate, standard deviation < ± 0.3 log units< ± 0.3 log units

Details on results:

Please refer to box "Any other information on results incl. tables".

Table 2: Calcium analysis-sample compositions & results

Sample No	Volume of		Initial amount of	Actual amount after equilibrium in		Recovery in both phases
	Buffer (mL)	n-octanol (mL)	Calcium (mg)	Buffer (mg)	n-octanol (mg)	In % of used amount
1A	10	10	2.99	0.238	<0.0075	7.9
1B	10	10	3.05	0.241	<0.0075	7.9
2A	10	20	2.99	0.237	<0.0075	7.9
2B	10	20	3.05	0.243	<0.0075	8.0
3A	20	10	5.98	0.474	<0.0075	7.9
3B	20	10	6.10	0.468	<0.0075	7.7

 

Table 3: Calcium analysis-concentrations in the phases and partition coefficients

Sample No	Actual concentration of Ca in		Pow	log Pow	pH of the aqueous phase in equilibrium
	n-octanol (mg/L)	Buffer (mg/L)
1A	<0.75	23.8	<0.032	<-1.50	6.6
1B	<0.75	24.1	<0.031	<-1.51	6.6
2A	<0.75	23.7	<0.032	<-1.50	6.6
2B	<0.75	24.3	<0.031	<-1.51	6.6
3A	<0.75	23.7	<0.032	<-1.50	6.6
3B	<0.75	23.4	<0.032	<-1.50	6.6

 

Table 4: Lactate analysis-sample compositions & results

Sample No	Volume of		Initial amount of	Actual amount after equilibrium in		Recovery in both phases
	Buffer (ml)	n-octanol (ml)	Lactate (mg)	Buffer (mg)	n-octanol (mg)	In % of used amount
1A	10	10	17.85	20.39	<0.1	114.8
1B	10	10	18.19	20.78	<0.1	114.8
2A	10	20	17.85	20.38	<0.2	115.3
2B	10	20	18.19	20.76	<0.2	115.2
3A	20	10	35.69	40.76	<0.1	114.5
3B	20	10	36.38	41.56	<0.1	114.5

 

Table 5: Lactate analysis-concentrations in the phases and partition coefficients

Sample No	Actual concentration of lactate in		Pow	log Pow	pH of the aqueous phase in equilibrium
	n-octanol (mg/l)	Buffer (mg/l)
1A	<10	2039	<0.0049	<-2.31	6.6
1B	<10	2078	<0.0048	<-2.32	6.6
2A	<10	2038	<0.0049	<-2.31	6.6
2B	<10	2076	<0.0048	<-2.32	6.6
3A	<10	2038	<0.0049	<-2.31	6.6
3B	<10	2078	<0.0048	<-2.32	6.6

 

The calculation of the partition coefficient based on calcium yielded: log Pow: < - 1.50

The calculation of the partition coefficient based on lactate yielded: log Pow: < - 2.31

Conclusions:

The log Pow of calcium (S)-lactate is < –1.5.

Executive summary:

In a GLP study conducted according to OECD 107, the shake flask method was applied to determine the octanol/water partition coefficient of calcium (S)-lactate. The test substance is a salt - therefore the partition coefficient of the test item was determined from cations and anions, i.e., the analysis of the calcium content and the lactate content in both liquid phases.
Based on calcium, the partition coefficient was determined as log Pow < –1.50 (key value).
Based on lactate the partition coefficient was determined at log Pow < –2.31.

Description of key information

In a GLP study conducted according to OECD 107, the shake flask method was applied to determine the octanol/water partition coefficient of Calcium (S)-lactate.

The log Pow was determined to be < -1.5 at 20 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.5

at the temperature of:

20 °C