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Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The result is based on a well documented QSAR model and the properties of the substance fall well within the applicability domain of the model.
Justification for type of information:
QSAR prediction
Qualifier:
according to
Guideline:
other: The QSAR is based on similarities with Kow and is described in W.J. Doucette, Soil and sorption coefficients. In handbook of property estimation methods, Boethling and Mackay, ISBN 1-56670-456-1, 1990
Principles of method if other than guideline:
For polar and non polar compounds, different QSARS were derived, but both based on the log Kow values. AS Neopentyl Glycol Dipelargonate is polar the QSAR for polar compounds must be used. This is a well defined and straightforward equation, based on the log Kow values:

log Koc = 0.55313 log Kow + 0.9521 + sum of corrections

Corrections are based on the chemical structure of the compound.
Type of method:
other: QSAR
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
not applicable
Radiolabelling:
no
Test temperature:
The QSAR is applicable for ambient temperatures
Details on study design: HPLC method:
not applicable
Analytical monitoring:
not required
Details on sampling:
not applicable
Details on matrix:
not applicable
Details on test conditions:
not applicable
Type:
log Koc
Value:
5.573 L/kg
Details on results (HPLC method):
not applicable
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of adsorption equilibration period:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Transformation products:
no
Details on results (Batch equilibrium method):
not applicable
Statistics:
not applicable

EPI Suite vs 4.10 was used to calculate the log Koc value of Neopentyl Glycol Dipelargonate. The approach is based on a well documented QSAR, which results in a log Koc of 5.5730.

The model has a clear algorithm for this property of the compound. Currently there is no well defined model domain, however the modelling results will be less reliable if the molecular weight is not in the range of the molecular weights of the training and validation dataset. The molecular weight of the target substance falls well within the the molecular weight of the training and validation dataset.

The training dataset consists of 447 compounds of which some have similar structures to Neopentyl Glycol Dipelargonate. The plot of experimental log Koc against modelled Koc has an R2 of 0.855, a SD of 0.396 and an average deviation of 0.307.

Validity criteria fulfilled:
yes
Conclusions:
The log Koc of Neopentyl Glycol Dipelargonate as calculated with a QSAR (based on the log Kow) equals 5.573.
Executive summary:

log Koc was calculated with a QSAR based on the log Kowvalue of Neopentyl Glycol Dipelargonate (8.64). The log Koc value is calculated as 7.49.

The value is considered reliable as the QSAR has a well defined algorithm and taking into account that the target substance falls well within the applicability domain of the model and the good SD of model predictions against experimental results.

Endpoint:
adsorption / desorption
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The study result is based on a QSAR, with a well documented model and the properties of the substance well within the applicability domain of the model.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to
Guideline:
other: The Molecular connectivity index approach was used, as was described by Meylan et al; Environmental Science and Technology, 26, 1560 - 1567, 1992
Principles of method if other than guideline:
The molecular connectivity (MCI) approach is used to derive the appropriate Koc value. For non-polar compounds the QSAR has a simple linear form: log Koc = 0.5213 MCI + 0.60. For more polar compounds corrections are made for the polar groups.
Type of method:
other: QSAR
Media:
other: QSAR
Radiolabelling:
no
Test temperature:
The QSAR is applicable to ambient temperatures
Details on study design: HPLC method:
not applicable
Analytical monitoring:
not required
Details on sampling:
not applicable
Details on matrix:
not applicable
Details on test conditions:
not applicable
Type:
log Koc
Value:
4.735 L/kg
Details on results (HPLC method):
not applicable
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of adsorption equilibration period:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Details on results (Batch equilibrium method):
not applicable
Statistics:
not applicable

The MCI model has a clear algorithm for this defined property of the compound. Currently there is no well defined model domain, however the modelling results will be less reliable if the molecular weight is not in the range of the molecular weights of the training and validation dataset. It should be noticed that the molecular weight of Neopentylglycol Dipelargonate

falls within the boundaries of molecular weight of the training set but not within the validation dataset.

The training dataset consists of 447 compounds of which some have similar structures to Neopentylglycol Dipelargonate.

The plot of experimental log Koc against modelled Koc has an R2 of 0.90, a SD of 0.34 and an average deviation of 0.273.

Validity criteria fulfilled:
yes
Conclusions:
With the MCI QSAR a log KOC of 4.7354 was calculated.
Executive summary:

EPI Suite v4.10 was used to calculate the log Koc value of

Neopentylglycol Dipelargonate

The QSAR is based on the well documented MCI model and the resulting log Koc equals 4.7354.

For this property of the compound, the model has a well defined algorithm. The physical and chemical properties of Neopentylglycol Dipelargonate

fall well within the the molecular weight of the training and validation dataset. The training dataset consists of 447 compounds of which some have similar structures. The plot of experimental log Koc against modelled Koc has an R2 of 0.90, a SD of 0.34 and an average deviation of 0.273. Therefore the calculated value of log Koc can be considered to be reliable.

Description of key information

EPI Suite v4.10 was used to calculate the log Koc value of Neopentyl Glycol Dipelargonate.

The QSAR is based on the well documented MCI model and the resulting log Koc equals 4.7354. In addition, log Koc was calculated with a QSAR based on the log Kow value of the target substance (8.64). The log Koc value calculated with that method was 5.57.

The value used for risk assessment purposes, is the average of them.

Key value for chemical safety assessment

Koc at 20 °C:
214 235

Additional information

[LogKoc: 5.33]