2,2-dimethylpropane-1,3-diyl 2-ethylhexanoate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

11 to 18 Jul 1995

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Study was conducted in accordance to recognised EU test guidelines

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

no

Type of method:

flask method

Water solubility:

3.4 mg/L

Temp.:

20 °C

pH:

>= 4.25 - <= 5.38

TABLE 1

 

Estimation of water solubility

 

Test substance: NPG 2EH

 

Flask no	pH of test solutions	Nominal concentration of test substance (mg l^-1)	NPOC analysis mg l^-1
			Day 1	Day 2		Day 3		Day 4		Day 5
Dilution water	-		0.86
1	4.29	5000	2.43^+
2	4.35	5000			4.74^+*
3	4.26	5000					2.10^+
4	4.25	5000							2.29^+
5	5.38	5000									2.30^+
			Mean (day 1, 3, 4 & 5)								2.28

 

⁺After subtraction of dilution water value

^*Data point not included – probably contained undissolved material

NPOC: non-purgeable organic carbon

Conclusions:

The water solubility of 3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylheptanoate CAS: 28510-23-8 was determined to be 3.4mg/L (at 20°C, ph 4.25 to 5.38)

Executive summary:

A study was conducted on 3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylheptanoate CAS: 28510-23-8 to assess its water solubility. The study was undertaken using non-purgeable organic carbon measurements against the test guidelines stipulated by EU Methods A.6 (Water Solubility).

Water solubility of the test item was determined to be: 3.4mg/L (at 20°C, ph 4.25 to 5.38)

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13 to 16 Oct 2009

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Study was conducted in accordance to recognised EU test guidelines

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Principles of method if other than guideline:

Determination of water solubility of the test item according to test procedure VTA34N00003.01, which complies with EU test method L383 A/54-62 (EEC A.6.).

GLP compliance:

no

Type of method:

column elution method

Water solubility:

< 0.01 mg/L

Temp.:

20 °C

pH:

6.7

Quantitative determination of the analyte

Flow rate (mL/h)	Fraction No.	Water solubility (mg/L)
25	1-4	0.02
	5-8	< 0.01
	9-12	< 0.01
	13-16	< 0.01
	17-20	< 0.01
	21-24	< 0.01
	25-28	< 0.01
	29-32	< 0.01
12	1-4	< 0.01
	5-8	< 0.01
	9-12	< 0.01
	13-16	< 0.01
	17-20	< 0.01
	21-24	< 0.01
	25-28	< 0.01
	29-32	< 0.01

pH values: Millipore water: 6.8

Column eluate (united): 6.7

Recovery rate

The recovery rate was determined in duplicate (two independent replicates). An average recovery rate of 95% could be determined.

Linearity

Linearity could be shown over the whole calibration range from 0.01 to 5.3 mg/L (related to 40 mL of water, correlation coefficient R = 1.000).

Conclusions:

Water solubility of the test substance was determined to be <0.001 mg/L (temperature 20°C, pH 6.7) using the column elution method.

Executive summary:

A study was conducted on 3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylheptanoate CAS: 28510-23-8 to assess its water solubility. The study was conducted in accordance with EU Method A.6 (Water solubility). Water solubility of the test item was determined to be <0.001 mg/L (temperature 20°C, pH 6.7) using the column elution method.

Reference 3

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

19 September 2016

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 adequate and reliable documentation / justification

Remarks:

Due to the differeing results obtained from water solubility, the QSAR has also been conducted for additional weight of evidence. The measured data will be taken as key data.

Principles of method if other than guideline:

Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software

GLP compliance:

no

Type of method:

other: QSAR structural calculation

Water solubility:

0.002 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Conclusions:

The water solubility of the substance is considered to be 0.0022 mg/l at 25C based on a QSAR driven by the EPI Suite v4.0

Executive summary:

The water solubility has been estimated by Quantitative Structural-Activity Relationship (QSAR) to assist with interpretation of available measured data. The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency and calculated based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software. The estimated the water solubility is 0.0022 mg/l at 25^oC.

Description of key information

BASF 2009

A study was conducted on 3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylheptanoate CAS: 28510-23-8 to assess its water solubility. The study was conducted in accordance with EU Method A.6 (Water solubility). Water solubility of the test item was determined to be <0.001 mg/L (temperature 20°C, pH 6.7) using the column elution method.

Croda 1995

A study was conducted on 3-[(2-ethylhexanoyl)oxy]-2,2-dimethylpropyl 2-ethylheptanoate CAS: 28510-23-8 to assess its water solubility. The study was undertaken using non-purgeable organic carbon measurements against the test guidelines stipulated by EU Methods A.6 (Water Solubility). Water solubility of the test item was determined to be: 3.4mg/L (at 20°C, ph 4.25 to 5.38)

QSAR 2016

The water solubility has been estimated by Quantitative Structural-Activity Relationship (QSAR) to assist with interpretation of available measured data. The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency and calculated based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software. The estimated the water solubility is 0.0022 mg/l at 25^oC.

Key value for chemical safety assessment

Water solubility:

0.001 mg/L

at the temperature of:

20 °C

Additional information

The water solubility (< 0.01 mg/L) of the substance NPG di-2-ethylhexanoate (CAS 28510-23-8) was determined with the column elution method according to EU Method A.6. The other value reported (3.4 mg/L, flask method) is assumed to be too high as the analytical method applied (NPOC measurement) is very sensitive to impurities. The column elution method applied in the key study is considered to be more selective and thus more reliable. This interpretation has been confirmed by conducting the QSAR estimation using the EPI Suite v.4.0 which estimates the water solubility to be 0.0022 mg/l and supporting the conclusion that the substance is considered insoluble in water.