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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-05-21 to 2018-05-22
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
Justification for type of information:
QMRF and QPRF attached
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals
Deviations:
no
GLP compliance:
no
Remarks:
QSAR model
Type of method:
other: calculation method (fragments) KOWWIN v1.68 as implemented through EPI Suite v4.11
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
For hydrolysis product of MTDID 47403:
Dodecyl ethyl sulfide
CAS# N/A
SMILES : S(CCCCCCCCCCCC)CC
Key result
Type:
log Pow
Partition coefficient:
6.81
Remarks on result:
other: Temperature and pH not in model output
Conclusions:
Dodecyl ethyl sulfide is a hydrolysis product of MTDID 47403. Dodecyl ethyl sulfide has an estimated log Kow of 6.81 using KOWWIN v1.68 as implemented through EPISuite v4.11.
Executive summary:

Dodecyl ethyl sulfide is identified as one of the hydrolysis products of MTDID 47403. The logarithm of the partition coefficient n-octanol/water (log Kow) of dodecyl ethyl sulfide was estimated to be 6.81 using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of partition coefficient. The structure of dodecyl ethyl sulfide is within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted log Kow). The use of this QSAR to predict log Kow for this substance was determined to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.976, a standard deviation of 0.312 and an absolute mean error of 0.192) derived from a comparison of experimental and estimated log Kow values for ten representative analogous substances.

This study is classified as an acceptable QSAR and satisfies the requirements for partition coefficient study. It is pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-06-04 to 2018-06-06
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
Justification for type of information:
QMRF and QPRF attached
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals
Deviations:
no
GLP compliance:
no
Remarks:
QSAR model
Type of method:
calculation method (fragments)
Remarks:
KOWWIN v1.68 as implemented through EPI Suite v4.11
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
For hydrolysis product of MTDID 47403:
1) dimetyl glutaconate: CAS# 5164-76-1, SMILE: O=C(C/C=C/C(=O)OC)OC
2) methyl pentyl glutaconate: CAS# N/A. SMILE: O=C(C/C=C/C(=O)OC)OCCCCC
3) dipentyl glutaconate: CAS# N/A, SMILES: O=C(C/C=C/C(=O)OCCCCC)OCCCCC
Key result
Type:
log Pow
Partition coefficient:
0.68
Temp.:
25 °C
pH:
7
Remarks on result:
other: For Dimethyl glutaconate, pH assume to be 7
Key result
Type:
log Pow
Partition coefficient:
2.65
Temp.:
25 °C
pH:
7
Remarks on result:
other: For Methyl pentyl glutaconate, pH assume to be 7
Key result
Type:
log Pow
Partition coefficient:
4.61
Temp.:
25 °C
pH:
7
Remarks on result:
other: For dipentyl glutaconate, pH assume to be 7
Conclusions:
Dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate are hydrolysis products of MTDID 47403. The estimated log Kow values are 0.68, 2.65 and 4.61 for dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate, respectively, using KOWWIN v1.68 as implemented through EPISuite v4.11.
Executive summary:

Dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate are identified hydrolysis products of MTDID 47403.

The logarithm of the partition coefficients n-octanol/water (log Kow) of dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate were estimated to be 0.68, 2.65 and 4.61, respectively, using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of partition coefficient. The structures of these glutaconate esters are within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted log Kow). The use of this QSAR to predict log Kow for these substances was determined to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.977, a standard deviation of 0.363 and an absolute mean error of 0.281) derived from a comparison of experimental and estimated log Kow values for 18 representative analogous substances.

This study is classified as an acceptable QSAR and satisfies the requirements for partition coefficient study. It is pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance decomposes
Reason / purpose:
data waiving: supporting information

Description of key information

Experimental measurement of partition coefficient of MTDID 47403 is not technically feasible due to its dissociation in water and rapid hydrolysis. Information on log (partition coefficent) for the hydrolysis products is provided below:

tetrafluoroborate: not relevant (inorganic)

dodecyl ethyl sulfide: 6.81 (modeled)

dimethyl glutaconate: 0.68 (modeled)

methyl pentyl glutaconate: 2.65 (modeled)

dipentyl glutaconate: 4.61 (modeled)

Key value for chemical safety assessment

Additional information

MTDID 47403 dissociates in water and is subject to hydrolysis with half-lives ≤151 min, ≤14 min, and ≤4 min at 25 °C and, respectively, pH 4, 7, and 9. For this reason, information on partition coefficient is relevant for the hydrolysis products, and is provided. The identified products are dodecyl ethyl sulfide, dimethyl glutaconate, methyl pentyl glutaconate, dipentyl glutaconate, and HBF4. HBF4 is an inorganic compound and the partition coefficient property does not apply. The log Kow values of the organic degradation products were estimated using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of partition coefficient. The use of this QSAR to predict log Kow for these compounds was determined to be applicable and reliable based on representation of analogous substances within the training set and performance statistics derived from a comparison of experimental and estimated log Kow values for representative analogous substances. These studes are classified as acceptable QSARs and satisfy the requirements for partition coefficient study and are supporting studies. They are pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.