Reaction product of mixed triesters of heptanoic acid (n-C7), nonanoic acid (n-C9) and trimethylolpropane (i-C7)

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption/desorption

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

03 November 2003

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Result provided by calculation using Technical Guidance Document on Risk Assessment (2003).

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Technical Guidance Document on Risk Assessment (2003)

GLP compliance:

yes

Type of method:

other: QSAR

Media:

other: estimated by calculation

Specific details on test material used for the study:

Details on properties of test surrogate or analogue material (migrated information):
Physical Chemical Data:
Boiling temperature: 396°C at 3.96 kPa
Density: 0.971 g/cm3 (20.0°C).
Water solubility NOTOX project no. 372004 : <0.1 mg/l (20°C)at pH 7.1.
Partition coefficient : NOTOX project no. 372015 : log Pow ≥ 7 (20.5°C).

Radiolabelling:

not specified

Test temperature:

Not applicable - result provided by calculation

Details on study design: HPLC method:

Not applicable - result provided by calculation

Analytical monitoring:

no

Details on sampling:

Not applicable - result provided by calculation

Computational methods:

Not applicable - result provided by calculation

Key result

Type:

log Koc

Value:

>= 4.4

Remarks on result:

other: Temperature and % Org. carbon not given as result provided by calculation

Details on results (HPLC method):

Result provided by calculation

Adsorption and desorption constants:

Result provided by calculation

Details on results (Batch equilibrium method):

Result provided by calculation.

Several chemical classes can be used:

Hydrophobics (I) and esters (II) having different QSAR's and a log Po/w of ≥ 7 have been used:

(I) Log Koc ≥ 0.81 log Po/w + 0.10 ≥ 5.77

(II) Log Koc ≥ 0.49 log Po/w + 1.05 ≥ 4.48

Log Koc ≥ 4.4 (Worst case calculation, based on the Log Kow of the substance).

Validity criteria fulfilled:

not specified

Conclusions:

Log Koc ≥ 4.4 (Worst case calculation, based on the Log Kow of the substance).

Executive summary:

The adsorption/desorption of HATCOL 2352 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Conclusion: The different QSAR's give different outcomes of the Log Koc. For risk assessment purposes in the European Economic Area, the worst calculated value should be used, in view ofall uncertainties using QSAR (Log Koc ≥ 4.4).

Reference 2

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption/desorption

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

03 November 2003

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Result provided using a technical guidance document at a GLP accredited laboratory.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Technical Guidance Document on Risk Assessment (2003).

GLP compliance:

no

Type of method:

other: calculation

Media:

other: calculation

Radiolabelling:

no

Test temperature:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Details on study design: HPLC method:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Analytical monitoring:

no

Details on sampling:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Details on matrix:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Details on test conditions:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Computational methods:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Key result

Type:

log Koc

Value:

>= 4.3

Remarks on result:

other: Temperature & % Org. carbon not reported as the result was provided by calculation

Details on results (HPLC method):

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Adsorption and desorption constants:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Details on results (Batch equilibrium method):

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Physical Chemical Data:

Boiling temperature: NOTOX project no. 359819: Decomposition: 350°C

Density: NOTOX project no. 359821 : 0.99 g/cm³(20.0°C).

Vapour pressure: NOTOX project no. 359832 : 7.5 x 10^-3Pa (20°C).

Water solubility: NOTOX project no. 365041: < 0.2 mg/l (20°C)at pH 7.5.

Partition coefficient : NOTOX project no. 365074: The log Pow ≥6.7 (20°C).

Several chemical classes can be used:

Hydrophoblcs (J) and esters (II) having different QSAR's and a log Pow of ≥ 6.7 have been used:

(I) Log Koc ≥ 0.81 log Po/w + 0.1 0 ≥ 5.53

(II) Log Koc ≥ 0.49 log Po/w + 1.05 ≥ 4.33

Log Koc ≥ 4.3 (Worst case calculation, based on the Log Kow of the substance).

Validity criteria fulfilled:

yes

Conclusions:

The different QSAR's give different outcomes of the Log Koc. For risk assessment purposes in the European Economic Area, the worst calculated value should be used, in view of all uncertainties using QSAR (Log Koc ≥ 4.3).

Executive summary:

The adsorption/desorption of HATCOL 5236 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

 

The different QSAR's give different outcomes of the Log Koc. For risk assessment purposes in the European Economic Area, the worst calculated value should be used, in view of all uncertainties using QSAR (Log Koc ≥ 4.3).

Reference 3

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

key study

Study period:

08 July 2010- 30 July 2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: This study has been performed according to OECD and EC guidelines and according to GLP principles.

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Media:

other: soil-adsorption-reference data

Details on study design: HPLC method:

Performance of the studyThe principle of the test method is similar to that of the OECD guideline no. 117: "Partition coefficient (n-octanol/water), high performance liquid chromatography (HPLC) method". While passing through the column along with the mobile phase the test substance interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test substance is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established.Solutions of one reference substance and the test substance were analysed. Based on the retention times of the compounds the Koc and log Koc values of the test substance were determined.Analytical conditionsInstrument: Alliance Separation Module 2695 (Waters, Milford, MA, USA)Detector: Dual λ Absorbance Detector 2487 (Waters) Column: Hypersil BDS-CN, 150 mm x 4.6 mm i.d., dp = 5 µm (Thermo Fisher Scientific, Waltham, MA, USA)Column temperature: 35°C +/- 1°CMobile phase:A – 55/45 (v/v) methanol/water B – methanolGradient:0 min, 100%A, 0%B8 min, 100%A, 0%B9 min, 0%A, 100%B15 min, 0%A, 100%B16 min, 100%A, 0%B23 min, 100%A, 0%BFlow: 1 ml/minInjection volume: 10 µlUV detection: 210 nmPreparation of the solutionsReference substance solution: A stock solution of reference substance (2,4-DDT, 97.2%, Supelco, log Koc=5.63) at a concentration of approximately 1 g/l in methanol was used. The blank solution for the reference substance was methanol. Test solution: A 1075 mg/l stock solution of the test substance was prepared in methanol. The test substance blank solution was methanol.InjectionsThe reference substance and test substance solutions were injected in duplicate. Blank solutions were analysed by single injection.

Key result

Type:

log Koc

Value:

> 5.63

Temp.:

35 °C

Details on results (HPLC method):

ResultsCalculation of pKa valuesNo pKa values for acidic and basic groups in the molecular structure of the test substance in the logarithm range of 1 – 14 were calculated. Determination of the KocIn the chromatogram of the test substance solution, one peak with a retention time of 11.7 minutes was observed. Under the same analytical conditions, the retention time of 2,4-DDT (log Koc = 5.63) was 5.0 minutes. Hence, it was concluded that the log Koc of the test substance was > 5.63 (Koc > 4.27 x 10E5).Since a gradient to 100% methanol was required to elute the test substance from the analytical column, extrapolation of the Koc was not possible.

Validity criteria fulfilled:

yes

Conclusions:

The HPLC method using soil-adsorption-reference data was chosen for the determination of the adsorption coefficient of Decanoic acid, mixed esters with heptanoic acid, octanoic acid and trimethylolpropane. The Koc and log Koc value of the test substance was > 5.63 (Koc > 4.27 x 10E5).

Reference 4

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 8.12; log Kow of the component: 16.56). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Key result

Type:

log Koc

Value:

9.95 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on log Kow

Key result

Type:

Koc

Value:

8 912 509 381 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on log Kow

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 5

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 16.56). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Key result

Type:

log Koc

Value:

11.47 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on MCI

Key result

Type:

Koc

Value:

295 120 922 700 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 6

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Key result

Type:

log Koc

Value:

4.52 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on log Kow

Key result

Type:

Koc

Value:

33 113 dimensionless

Temp.:

25 °C

Remarks on result:

other: based on log Kow

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 7

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: calculation

Media:

soil

Key result

Type:

log Koc

Value:

6.25

Temp.:

25 °C

Remarks on result:

other: based on MCI

Key result

Type:

Koc

Value:

1 778 279

Temp.:

25 °C

Remarks on result:

other: based on MCI

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 8

Endpoint:

adsorption / desorption: screening

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

2008-08-28 to 2008-12-04

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

GLP - Guideline study, tested with the source substance Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol. In accordance to the ECHA guidance document “Practical guide 6: How to report read-across and categories (March 2010)”, the reliability was changed from RL1 to RL2 to reflect the fact that this study was conducted on a read-across substance.

Qualifier:

according to guideline

Guideline:

OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC estimation method

Media:

soil

Radiolabelling:

no

Test temperature:

25 °C

Details on study design: HPLC method:

EQUIPMENT
- Apparatus: HPLC-UV
- Type: Hewlett Packard 1050 Liquid Chromatograph
- Type, material and dimension of analytical (guard) column: Hypersil CPS (25 cm x 4.6 mm internal diameter)
- Detection system: UV detector

MOBILE PHASES
- Type: Acetonitrile : water (55:45 v/v)
- Experiments with additives carried out on separate columns: no
- pH: no data
- Solutes for dissolving test and reference substances: HPLC mobile phase

DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column (formamide)

REFERENCE SUBSTANCES
- Identity: Acetanilide, Nitrobenzene, Naphthalene, 2-Methylnaphthalene, Anthracene, DDT

DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 100 µL
- Quantity of reference substances: 20 µL
- Intervals of calibration: no data

REPETITIONS
- Number of determinations: duplicate

EVALUATION
- Calculation of capacity factors k': k = t'r / t0 = (tr - t0)/t0
- Calculation of retention times: true retention time obtained by subtracting deadtime, or t0 of I.D.S. from measured retention time of sample or reference.
- Determination of the log Koc value: log Koc = 4.99 log10k + 5.58

Key result

Type:

log Koc

Value:

> 4 - < 7 dimensionless

Temp.:

25 °C

HPLC determination og log10Koc for the test item

Sample	Component	tr(minutes)	k	log10k	log10Koc
Standard Run A (t0= 3.177 minutes)	Acetanilide	3.548	0.117	-0.933	1.3
	Nitrobenzene	3.959	0.246	-0.609	2.4
	Naphthalene	4.360	0.372	-0.429	2.8
	2-Methylnaphthalene	4.521	0.423	-0.374	3.9
	Anthracene	4.852	0.527	-0.278	4.4
	DDT	6.105	0.922	-0.035	5.6
Sample A (t0= 3.228 minutes)	Test item	5.0 – 9.5	0.549 – 1.943	-0.267 – 0.288	4.3 – 7.0
Sample B (t0= 3.245 minutes)	Test item	5.0 – 9.5	0.541 – 1.928	-0.267 – 0.285	4.3 – 7.0
Standard Run B (t0= 3.166 minutes)	Acetanilide	3.537	0.117	-0.931	1.3
	Nitrobenzene	3.948	0.247	-0.607	2.4
	Naphthalene	4.350	0.374	-0.427	2.8
	2-Methyl-naphthalene	4.511	0.425	-0.372	3.9
	Anthracene	4.842	0.529	-0.276	4.4
	DDT	6.097	0.926	-0.033	5.6

Linear regression (based on mean of standard runs A and B)

log10Koc = 4.99 log10k + 5.58

Key value for chemical safety assessment

Koc at 20 °C:

25 119

Additional information

HATCOL 2352

The adsorption/desorption of HATCOL 2352 has been calculated using the method described in the Technical Guidance Document on Risk Assessment (2003).

Conclusion: The different QSAR's give different outcomes of the Log Koc. For risk assessment purposes in the European Economic Area, the worst calculated value should be used, in view of all uncertainties using QSAR (Log Koc ≥ 4.4).

 

HATCOL 5236 

The different QSAR's give different outcomes of the Log Koc. For risk assessment purposes in the European Economic Area, the worst calculated value should be used, in view of all uncertainties using QSAR (Log Koc ≥ 4.3).

HATCOL 1510

The adsorption/desorption coefficient Koc of the substance was determined to be > 426579 (log Koc > 5.63).

HATCOL 1765

No studies are available for pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids (CAS-No. 68424-31-7) on adsorption/desorption. Using KOCWIN v2.00 for the main components, log Koc values of 4.52 – 9.95 (estimate from log Kow) as well as 6.25 – 11.47 (estimate with MCI method) was calculated, indicating a high adsorption potential of the test substance. This result is supported by a read-across, on Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol, where a log Koc of 4 - 7 was established in a guideline study according to OECD 121 under GLP conditions.

[LogKoc: 4.4]