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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: read-across from a guideline study
Justification for type of information:
The read-across justification is presented in the Endpoint summary Adsorption / Desorption. The accompanying files are also attached there.
Reason / purpose for cross-reference:
read-across source
Key result
Type:
Koc
Value:
2 468 L/kg
Remarks on result:
other: calculated from log Koc
Type:
log Koc
Value:
3.39 dimensionless
Remarks on result:
other: read-across from Dihydromyrcenol; corrected for difference in log Kow
Endpoint:
adsorption / desorption: screening
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
This information is used for read-across to Dihydro Myrcenyl Acetate
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))
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))
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Radiolabelling:
no
Details on study design: HPLC method:
HPLC parameters:
- HPLC system: Agilent Technologies 1050/1100, incorporating autosampler and workstation
- Column: Hypersil Gold CN (150 x 4.6 mm id)
- Column temperature: 35 degrees C
- Mobile phase: methanol:water (55:45 v/v_
- pH of mobile phase: 7.0 adjusted with 0.1M sodium hydroxide
- Flow-rate: 1.0 ml/min
- Injection volume: 10 ul
- UV detector wavelength: 210 nm
Type:
Koc
Value:
177.83
Temp.:
35 °C
Remarks on result:
other: Assumed to have been determined at NTP
Type:
log Koc
Value:
2.25
Temp.:
35 °C
Remarks on result:
other: Assumed to have been determined at NTP
Details on results (HPLC method):
See table 1 (in 'remarks and results including tables and figures' field) for retention times, capacity factors and log Koc values for each sample.
Transformation products:
not measured

Table 1. Retention time, capacity factors and log Koc values for each sample.

Injection Retention time (minutes) Capacity factor (k) Log K Log10Koc Mean Log10Koc
1 2.939 0.425 -0.372 2.25 2.25
2 2.938 0.424 -0.372 2.25
Validity criteria fulfilled:
yes
Conclusions:
Under the conditions of this study, the adsorption coefficient of dihydromyrcenol is 177.83 (log koc = 2.25)

Description of key information

Dihydromyrcenyl acetate has a Koc of 2468 using read-across from Dihydromyrcenol, for which a Koc value of 178 L/kg was determined (OECD TG 121). The Koc value was corrected for log Kow differences: 4.9 and 3.25, respectively.

Key value for chemical safety assessment

Koc at 20 °C:
2 468

Additional information

The adsorption/desorption potential is assessed based on read-across from Dihydromyrcenol to Dihydromyrcenyl acetate. The executive summary of the source information is presented below, followed by the read-across rationale.

Dihydromyrcenol Koc

For Dihydromyrcenol, data is available from a HPLC screening study according to OECD TG 121 and in compliance with GLP criteria. From this study a log Koc of 2.25 was determined. The respective Koc value is ca. 178 L/kg.

Adsorption potential of Dihydromyrcenyl acetate using read across from data available for Dihydromyrcenol (CAS no. 18479-58-8).

 

Introduction and hypothesis for the analogue approach

Dihydromyrcenyl acetate has a C8 alk-1-ene chain with at C2 an acetate ester group and two methyl groups at C3 and C7.For this substance no adsorption/desorption (Koc) information is available.

In accordance with Article 13 of REACH, lacking information can be generated by means other than experimental testing, i.e. applying alternative methods such as QSARs, grouping and read-across. For assessing the adsorption potential of Dihydromyrcenyl acetate the analogue approach is selected because for a closely related analogue, Dihydromyrcenol, experimental data is available, which can be used for read across.

Hypothesis:Dihydromyrcenyl acetate sorption potential can be derived from Dihydromyrcenol when using a log Kow conversion.

Available information:For Dihydromyrcenol data are available from an OECD TG 121 study in compliance with the principles of GLP. In this study the Koc was determined at 1782.25 L/Kg (log Koc value of 2.25).

Target chemical and source chemical

Chemical structures and physico-chemical properties of the target chemical and the source chemical are shown in the data matrix.

Purity / Impurities

Both Dihydromyrcenyl acetate and Dihydromyrcenol are mono-constituents with purities of close to 100%.Neither Dihydromyrcenyl acetate nor Dihydromyrcenol contain any impurities that are considered to impact the assessment of adsorption/desorption from read across.

Analogue approach justification

According to Annex XI section 1.5, read across can be used to replace testing when the similarity can be based on a common backbone and a common functional group. When using read across the result derived should be applicable for C&L and/or risk assessment and it should be presented with adequate and reliable documentation, which is presented below.

Analogue selection: For Dihydromyrcenyl acetate the source substance Dihydromyrcenol was selected as an analogue, because for the latter experimental information is available.

Structural similarities and differences: Dihydromyrcenyl acetate and Dihydromyrcenol have thesame hydrocarbon backbone. The difference is that Dihydromyrcenol has an acetate group while Dihydromyrcenol has an alcohol. To overcome this difference a conversion needs to be applied.

Deriving Log Koc for Dihydromyrcenyl acetate: Based on the difference in experimental log Kow values available for both substances, the following log Koc value for Dihydromyrcenyl acetate can be derived:

Log Koc Dihydromyrcenyl acetate = log Koc Dihydromyrcenol * (log Kow Dihydromyrcenyl acetate/log Kow Dihydromyrcenol) = 2.25 * (4.9/3.25) = 3.39.

Comparing QSAR estimated data using KOCWIN:Using the log Kow method of KOCWIN provides log Koc values of 3.33 and 2.43 for Dihydromyrcenyl acetate and Dihydromyrcenol, respectively. This log Koc is in line with the value derived via conversion of Dihdyromyrcenol.

Uncertainty of the prediction:There is no remaining other than those already discussed above.

Data matrix

The relevant information on physico-chemical properties and other environmental fate properties are presented in the Data Matrix below.

Conclusions on Adsorption for hazard and risk assessment

For Dihydromyrcenyl acetate, noadsorptioninformation is available. Read-across is used to fill this data gap. When using read-across, the result derived should be applicable for C&L and/or risk assessment, and be presented with adequate and reliable documentation. This documentation is presented in the current text. For the analogue Dihydromyrcenolreliable information is available in which a log Koc of 2.25 is reported. This data is used for read-across and after correction for difference in log Kow, the log Koc for Dihydromyrcenol is 3.39. The Koc is 2468 L/kg.

Final conclusion: The Koc for Dihydromyrcenyl acetate is 2468 L/kg.

 

Data matrix for Dihydromyrcenyl acetate and the read across from Dihydromyrcenol

Common names

Dihydromyrcenyl acetate

Dihydromyrcenol

 

Target

Source

Read-across

Target chemical

Source chemical

Chemical name

53767-93-4

2,6-dimethyloct-7-en-2-ol

Chemical structure

CAS No.

53767-93-4

18479-58-8

EC No.

258-751-7

242-362-4

REACH registration

2018

Registered

Empirical formula

C12H22O2

C10H20O

Molecular weight

198.3

156.3

Physico-chemical data

 

 

Physical state

Liquid

Liquid

log Kow experimental

4.9

3.25

log Kow KOWWIN

4.47

3.47

Environmental fate data

 

 

Adsorption-/desorption L/kg

Log Koc

 

2468

3.39

Read across with conversion

Log Koc = 3.39 (= 2.25 * (4.9/3.25) (log Kow))

 

178

2.25

(OECD TG 121)

Adsorption-/desorption L/kg

Log Koc

(KOCWIN; log Kow method)

2148

3.33

 

271

2.43