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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Remarks:
3 substances are available for read across
Adequacy of study:
weight of evidence
Justification for type of information:
see the attached justification in section 13
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Reason / purpose for cross-reference:
read-across source
Key result
Type:
log Koc
Value:
6.25 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on MCI
Remarks:
3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
Key result
Type:
Koc
Value:
1 778 279 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on MCI
Remarks:
3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
Key result
Type:
log Koc
Value:
4.52 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on log Kow
Remarks:
3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
Key result
Type:
Koc
Value:
33 113 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on log Kow
Remarks:
3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
Key result
Type:
log Koc
Value:
9.95 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on log Kow
Remarks:
3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
Key result
Type:
Koc
Value:
8 912 509 381 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on log Kow
Remarks:
3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
Key result
Type:
log Koc
Value:
11.47 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on MCI
Remarks:
3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
Key result
Type:
Koc
Value:
295 120 922 700 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on MCI
Remarks:
3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
Key result
Type:
log Koc
Value:
4 - 7
Temp.:
25 °C
Remarks on result:
other: mixture of pentaerythritol and dipentaerythritol esters with decanoic acid, heptanoic acid, octanoic acid and valeric acid
Validity criteria fulfilled:
not applicable
Remarks:
read across
Conclusions:
The substance, CAS 68424-31-7 ; EC 270-291-9, is analogous to the substances to be read across to, in terms of basic form, and the degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of adsorption/desorption Based on the available information to read across to, the substance is not expected to have a log koc between 4.52 – 11.47.
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
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
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".

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
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".

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
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
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
Type:
log Koc
Value:
4.52
Temp.:
25 °C
Remarks on result:
other: based on log Kow
Type:
Koc
Value:
33 113
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".

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
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
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 dimensionless
Temp.:
25 °C
Remarks on result:
other: based on MCI
Key result
Type:
Koc
Value:
1 778 279 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".

Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key 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
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

Description of key information

log Koc: 4.52 – 11.47 (KOCWIN v2.00)

Key value for chemical safety assessment

Additional information

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.