Serine, 2-[(2,3,4-trihydroxyphenyl)methylene]hydrazide, hydrochloride (1:1)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: This study was selected as the key study because the information provided for the hazard endpoint is sufficient for the purpose of classification and labelling and/or risk assessment.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Remarks:

The study was conducted according to the test guidelines in effect at the time of study conduct.

Test guideline 2

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Deviations:

no

Remarks:

The study was conducted according to the guideline in effect at the time of study conduct.

Test guideline 3

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Remarks:

The study was conducted according to the guideline in effect at the time of study conduct.

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-amino-3-hydroxy-N'-[(E)-(2,3,4-trihydroxyphenyl)methylidene]propanehydrazide hydrochloride

EC Number:

940-411-0

Cas Number:

1353749-74-2

Molecular formula:

C10H14ClN3O5

IUPAC Name:

2-amino-3-hydroxy-N'-[(E)-(2,3,4-trihydroxyphenyl)methylidene]propanehydrazide hydrochloride

Details on test material:

- Purity: 100%

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

< 1

Temp.:

40 °C

pH:

6.5

Remarks on result:

other: calculated as < 1.00 (-1.22 extrapolated).

Details on results:

Injections of a reagent blank solution (75% MeOH: 25% H2O (v/v)) resulted in a peak at a retention of approximately 0.30 minutes and corresponds to the solvent front. This peak co-eluted with some of the reference standard and test substance peaks.
A set of seven reference standard solutions were prepared and injected in duplicate (once near the beginning and once near the end of the HPLC sequence). The retention times for one of the reference substances, thiourea, were used to determine the analytical column dead time (t0) for use in calculating capacity factors (k) of the remaining reference substances and the test substance. The mean retention time of thiourea was 0.226 minutes on the UV detector. Six additional reference substances were analysed. The capacity factors of all the reference substances were calculated based upon their retention times.

Any other information on results incl. tables

The three 40.0 mg/L test substance solutions were sequentially injected. The test substance eluted as one peak on the UV detector. Since the test substance peak eluted prior to the first calibration reference standard, acetanilide (log Pow = 1.00), both an extrapolated and a limit value were reported for this peak as per OECD 117 guideline. Extrapolation can result in uncertainty because assumptions are made on how the regression trendline will behave outside of the range of the known set of values. The farther the extrapolated value from the beginning or end of the trendline the greater the uncertainty in the extrapolated value.

The capacity factor (k) of this test substance peak was then calculated based on the corresponding retention time. The corresponding mean log Pow for this test substance peak was calculated as < 1.00 (-1.22 extrapolated).

Applicant's summary and conclusion

Conclusions:

This study and the conclusions which are drawn from it fulfil the quality criteria (validity, reliability, repeatability).
The mean log Pow of the test substance was determined to be < 1.00 (-1.22 extrapolated).

Executive summary:

The objective of this study was to experimentally estimate the n-octanol/water partition coefficient of the test substance by a reverse-phase high performance liquid chromatography (HPLC) method. Three solutions of the test substance were prepared in 75% methanol (MeOH): 25% reagent water (H2O) (v/v) at a nominal concentration of 40.0 mg/L. Seven calibration reference standard solutions were prepared and analysed with the test substance.

Under the chromatographic conditions specified, the test substance eluted as one peak. The mean log Pow was determined to be < 1.00 (-1.22 extrapolated).