potassium lauroyl wheat aminoacids

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

2010-03-22 to 2010-04-23

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: OECD guideline, GLP study

Qualifier:

according to guideline

Guideline:

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

Deviations:

yes

Remarks:

Test item dissolved in water saturated in n-octanol and the determined values of the partition coefficient (expressed as a logaithm) fall within a range of 0.6 log units

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

yes

Remarks:

Test item dissolved in water saturated in n-octanol and the determined values of the partition coefficient (expressed as a logaithm) fall within a range of 0.6 log units

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Test item code: LCE08116
Name PROTEOL APL
Batch no. 0824800002
Appearance Iimpid liquid
Composition sodium cocoyl apple amino acids
CAS No. unknown
EINECS-No. unknown
Molecular formula unknown
Molecula rweight 381 g/mol, based on disodium cocoyl glutamate
Purity not stated
Homogeneity not stated
Vapour pressure not stated
Stability unknown
Solubility in water: 395g/L, Solubility in n-octanol: <1g/l,Solubility in ethanol , acetone, DM50, CH3CN unknown
Production date 04. September 2008
Expiry date 04. September 2011
Storage room temperature 20 ± 5°C, dark

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. -0.69

Temp.:

20.2 °C

pH:

5.9

Details on results:

The average n-octanol/water partition coefficient of the test item at 20.2°C and at pH5.9 is Pow= 2.38E-01
The standard deviation of all tabulated individual determination is: +/- 1.39E-01
The non-repeatability of the different partition coefficient is due to the presence of a third phase (localized between the aqueous phase and the octanol phase). Indeed, the test item is surface-acting and so it was complicated to analyze it properly.

Conclusions:

The value of n-octanol/water partition coefficient found in this study is: Pow= 2.38E-01 and Log(Pow)= -0.69 at 20.2°C in purified water (pH 5.9)

Executive summary:

The Log P of the test item is equal to -0.69.

Reference 2

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

19.March.2008-04.July.2008

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Principles of method if other than guideline:

Objective of the test:
The objective of the test was to determine the partition coefficient of LCE07102 by calculation.
Principle:
The partition coefficient is defined as the ratio of the equilibrium concentrations of the test substance in a two-phase system consisting of two largely immiscible solvents. n-Octanol and water are generaly used:
Pow = Cn-octanol / Cwater
The partition coefficient (Pow) therefore is the quotient of two concentrations and is usually given in the form of its logarithm to base 10 (log Pow).
The methods given in the Commission Directive 92/69/EEC - A8 method (1992) are not usable when the substance shows tension-active properties.
The partition coefficient can then be obtained by calculation. The obtained value is a trend of the value of the partition coefficient.

GLP compliance:

yes (incl. QA statement)

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

TEST ITEM
Identification LCE07102
Identification of the flask LCE07102, Req Nr: 24/07/00262/05,
Net: 2,500 L
Batch LCE07102
Expiry date Not provided
Supplier SEPPIC
Appearance Yellow liquid
Packaging 2 White opaque plastic flasks
Quantity received 2 x 1 Kg
Date of the reception December 12, 2007
Storage In darkness at room temperature
Identification number for the study 07-157

Analytical method:

other: using EPI Suite KOWWINTM software

Key result

Type:

log Pow

Partition coefficient:

4.3

Remarks on result:

other: Calculation

The value of the partition coefficient of the substances contained in LCE07102 is given in the following table:

Substances contained in LCE07102	Value of Log Pow
Lauroyl glycine	3.9
Lauroyl alanine	4.3
Lauroyl aspartate	3.0
Lauroyl glutamate	3.5
Sarcosine	-2.9

Conclusions:

The log P of LCE07102 is defined as the highest value of the log P of the substances present in the test item.
Therefore, the log P of LCE07102 is equal to 4.3.

Executive summary:

Determination of the partition coefficient of LCE07102

The objective of this study was to determine the partition coefficient of LCE07102 by calculation.

Using EPI Suite KOWWINTM software, the following results are obtained:

Substances contained in LCE07102	Value of Log Pow
Lauroyl glycine	3.9
Lauroyl alanine	4.3
Lauroyl aspartate	3.0
Lauroyl glutamate	3.5
Sarcosine	-2.9

The log P of LCE07102 is defined as the highest value of the log P of the substances present in the test item.

Therefore, the log P of LCE07102 is equal to 4.3.

Reference 3

Endpoint:

partition coefficient

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Justification for type of information:

REPORTING FORMAT FOR THE CATEGORY APPROACH
Registered substance (as identified in Section 1.1 identification) has similar chemical structure as the others members of the Category "Amino Acid Alkyl Amides, Sodium or
Potassium Salts" (the source chemicals).

The category “Amino Acid Alkyl Amides, Sodium or Potassium Salts” has been developed and evaluated to cover the assessment of the intrinsic properties of several similar
substances within the context of REACH Regulation. The Category includes sodium or potassium salts of amino acid alkyl amides, with a carbon chain length range of C6-C16 and an
aminoacidic pool of not selected aminoacids reflecting the natural distributions of aminoacids in various vegetables and cereals.


1. HYPOTHESIS FOR THE CATEGORY APPROACH (ENDPOINT LEVEL)
The Category has been built up considering the common chemical structure of its members. They are UVCB substances and they share the following features:
- they are salts of amino acid alkyl amides
- they are sodium or potassium salts
- the carbon chain length ranges between C6 and C16
- the carbon chain derives from cocoyl or lauroyl fatty acids
- the aminoacidic part of the molecules comes from a pool of aminoacids
- the aminoacids pool reflects the natural distributions of aminoacids in various vegetables and cereals.

Overall, the Category was formed on the hypothesis that substances sharing this common chemical structure can be considered analogues and can share intrinsic properties too. No
trends in properties is expected, except for those physicochemical properties depending on the carbon chain length.

2. CATEGORY APPROACH JUSTIFICATION
These substances share (i) eye damage and (ii) the absence of significant systemic toxicity.

Key result

Type:

log Pow

Remarks on result:

not measured/tested

Remarks:

equal to -0.69 according to OECD Guideline 107 (Partition Coefficient (n-octanol/water), Shake Flask Method).

Conclusions:

Beacuse the shake-flask method applies only to essentially pure substances soluble in water and n-octanol. It is not applicable to surface active materials as the interest substance (for which a calculated value or an estimate based on the individual n-octanol and water solubilities is provided).
A collection of the predicted partition coefficient n-octanol/water values is available for category members. Considering these predicted values, for the registered substance the partition coefficient n-octanol/water is equal to -0.69 according to OECD Guideline 107 (Partition Coefficient (n-octanol/water), Shake Flask Method).

Executive summary:

The category “Amino Acid Alkyl Amides, Sodium or Potassium Salts” was formed on the hypothesis that substances sharing common chemical structure can be considered analogues and can share intrinsic properties too.

Based on this assumption, this property may be assessed using available data  for the category members.

The category has been assessed for members characterized by:

- sodium or potassium salts

- the carbon chain length ranges between C6 and C16

- the aminoacids pool reflects the natural distributions of aminoacids in various vegetables and cereals.

Description of key information

Beacuse category members are surface active material, estimate values are provided.

Additional information

A collection of the partition coefficient n-octanol/water values is available for category members. All found values are listed below.

EC number	Partition coefficient n-octanol/water
S1 - EC: 918-984-3	The Log P of the test item is equal to -0.69 (predicted value) OECD Guideline 107 (Partition Coefficient (n-octanol/water), Shake Flask Method)
S2 - EC: 927-837-2	The Log P is defined as the highest value of the log P of the substances present in the test item. Therefore, the log P is equal to 4.3 (predicted value)

 

Overall, registered substance has a partition coefficient n-octanol/water equal to -0.69 according to OECD Guideline 107 (Partition Coefficient (n-octanol/water), Shake Flask Method).

.