2-morpholinoethanesulphonic 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

Justification for type of information:

1. SOFTWARE: Epi Suite
2. MODEL: KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C1CCC(CC1)NCCS(=O)(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: not required (KOWWIN is considered a recognised calculation method as required in the REACH Regulation, Annex VII, 7.8, column 2)
5. APPLICABILITY DOMAIN: not required (KOWWIN is considered a recognised calculation method as required in the REACH Regulation, Annex VII, 7.8, column 2)
6. ADEQUACY OF THE RESULT: not applicable (endpoint is not relevant for classification and labelling and risk assessment)

Principles of method if other than guideline:

The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 using the SMILES: C1COCCN1CCS(=O)(=O)O

GLP compliance:

no

Type of method:

calculation method (fragments)

Remarks:

method KOWWIN v1.68 using the SMILES: C1COCCN1CCS(=O)(=O)O

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

ca. -3.07

Temp.:

25 °C

Remarks on result:

other: pH value not reported

The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as logP_OW = -3.07.

 

SMILES: C1COCCN1CCS(=O)(=O)O

CHEM: MES

MOL FOR: C6H13N1O4S1

MOL WT: 195.23

Type	Num	LogKow Fragment Description	Coeff.	Value
Frag Frag Frag Frag Const	6 1 1 1	-CH2- [aliphatic carbon] -O- [oxygen, aliphatic attach] -N< [aliphatic attach] -SO2-OH [sulfonic], [coef*(1+0.3*(Num-1))] Equation Constant	0.4911 -1.2566 -1.8323 -3.1580	2.9466 -1.2566 -1.8323 -3.1580 0.2290
		Log Kow = -3.0713

 

Conclusions:

The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as logPOW = -3.07.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2015-11-05 to 2016-05

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

yes

Remarks:

The test substance is a zwitterionic compound. At any pH value the test substance dissociates. The partition coefficient can therefore not be determined of the non-dissociated compound, as would be required by the guidelines.

Principles of method if other than guideline:

According to the guideline the shake flask method is applicable when the log POW value falls within the range of -2 to 4 and the HPLC method for the range 0 to 6.The experimentally determined partition coefficient is outside the range for which methods are published in the guidelines and therefore the partition coefficient (log Pow) was estimated by using a preliminary screening test as described below.

GLP compliance:

yes

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

-2.2

Temp.:

20 °C

pH:

> 0 - < 14

Remarks on result:

other:

Remarks:

pH value was not determined as it was a preliminary screening test

Details on results:

The estimated Partition Coefficient was calculated as the ratio of the concentrations of the test substance in water and in n-octanol (without pH correction).

The Partition Coefficient was calculated using the formula: P_OW= c (n-octanol) / c (water).

 

Measurement	POW	log POW
1	0.0083	-2.08
2	0.0048	-2.32

 

The mean value of the log P_OW was determined as -2.20.

Conclusions:

The mean value of the log POW was determined as -2.20.

Executive summary:

The Partition Coefficient of the test substance was calculated using the formula: P_OW = c (n-octanol) / c (water), from the solubilities of the test substance in the respective phase. The mean value of the log P_OW was determined as -2.20. As this value lies outside of the range of the OECD 107 guideline (-2 to 4), no further tests were performed.

Description of key information

In a preliminary test determining the solubility in the individual solvents, the log P_ow was determined as -2.20 (reference 4.7-1).

Key value for chemical safety assessment

Log Kow (Log Pow):

-2.2

at the temperature of:

20 °C

Additional information

The Partition Coefficient of the test substance was calculated using the formula: P_OW = c (n-octanol) / c (water), from the solubilities of the test substance in the respective phase. The mean value of the log P_OW was determined as -2.20. As this value lies outside of the range of the OECD 107 guideline (-2 to 4), no further tests were performed.

 

Additionally, the Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 (EpiSuite) as logP_OW = -3.07 (reference 4.7-2).