6-{4-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenoxy}hexyl methacrylate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Nov. 10 - 15, 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

2014

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Version / remarks:

1998

Deviations:

no

GLP compliance:

yes

Type of method:

column elution method

Key result

Water solubility:

3 µg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 6.8 - <= 7

Results of the validation of the HPLC-UV analytical method (Study No: 888-100-1898)

Specificity	No interfering substance was detected at the retention time of the test item.
Repeatability (7 replicates)	CV% < 5 %
Linear range	0.005 – 1.5 µg/mL
Limit of Quantification	0.005 µg/mL
Limit of Detection	0.002 µg/mL
Recovery from ultra pure water	93% at 1 µg/L concentration level 93% at 50 µg/L concentration level
Stability inultra pure water, in the dark	< 1 day
Stock solution stability	at least 1 day at 5 ±3 °C
Stability in the autosampler	at least 27 hours

 

Calibration solutions were prepared and analysed in 0.005 – 1.5 µg/mL range and they were analysed by HPLC with two replicate injections from each.

The calibration curve was computed with the help of PASW Statistics 18.0.0. applying weighted linear regression. Weighting factor was 1/concentration.

Concentration of ROC-601was calculated with the help of the calibration equations given here:

Date	Constant	X Coefficient	R. Squared
November 13, 2016	-114.1	635607	0.999
November 14, 2016	-130.4	635395	0.999

Measured concentration of ROC-601 (µg/L)

Analytical sampling / Time Period	Column 1. 25.4 mL/hour	Column 2. 12.4 mL/hour
November 13, 2016 / 42h	8.11	6.53
November 13, 2016 / 44h	3.07	8.06
November 13, 2016 / 46h	4.86	2.88
November 13, 2016 / 48h	3.51	7.70
November 13, 2016 / 50h	2.97	5.14
November 14, 2016 / 65h	2.96	2.80
November 14, 2016 / 67h	3.17	2.93
November 14, 2016 / 69h	2.96	2.79
November 14, 2016 / 71h	3.16	3.24
November 14, 2016 / 73h	3.49	3.42
Mean	3.15 µg/L *	3.04 µg/L *
RSD	7%	9%
Mean all	3.1 µg/L *

* Mean value and standard deviation were calculated from the samples taken after 65 hours (after the equilibrium was reached).

Conclusions:

Applying the column elution method, water solubility of ROC-601 was determined to be 3 µg/L at 20 ± 0.5 °C.

Executive summary:

A test sample of the reference material ROC-601 was investigated for water solubility according to OECD 105 method (column elution method), performed according to GLP. Analysis was performed by a HPLC method, developed and calibrated before, with sufficient sensitivity (limit of quantitfication was 0.005 µg/mL and a limit of detection of 0.002 µg/mL). Determinations were performed with two different flow rates (25.4 mL/h and 12.4 mL/h) and resulted in comparable findings (water solubility being 3.15 and 3.04 µg/L, respectively). The values were calculated from 5 consecutive results as mean values (RSD 7 and 9%, respectively) after equilibrium was reached (after 65 hours). Measured pH values were between 6.8 and 7.0.

Description of key information

Applying the column elution method, water solubility of ROC-601 was determined to be 3 µg/L at 20 ± 0.5 °C.

Key value for chemical safety assessment

Water solubility:

3 µg/L

at the temperature of:

20 °C