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EC number: 946-383-6 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 23 May 2018
- 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:
- 1. SOFTWARE: US EPA On-Line EPI Suite™ v4.11 model KOWWIN
2. MODEL (incl. version number): Version 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
2-ethylhexyl (3-isocyanato-4-methylphenyl)carbamate (CAS: 51604-48-9)
C1(C)C=CC(=CC=1N=C=O)NC(OCC(CCCC)CC)=O
2-ethylhexyl (3-isocyanato-2-methylphenyl)carbamate
C1C(N=C=O)=C(C(NC(=O)OCC(CCCC)CC)=CC=1)C
2-ethylhexyl (5-isocyanato-2-methylphenyl)carbamate (CAS: 68938-61-4)
C1=CC(=CC(=C1C)NC(=O)OCC(CC)CCCC)N=C=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL : See attached QPRF
5. APPLICABILITY DOMAIN: See attached QPRF
6. ADEQUACY OF THE RESULT: See attached QPRF - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
- GLP compliance:
- no
- Other quality assurance:
- other: ISO 9001
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.26
- Remarks on result:
- other: Information on temperature and pH are not available
- Remarks:
- QSAR
- Details on results:
- The partition coefficient of the substance was assessed based on the constituents of the test substance which were all calculated to be Log Kow: 6.26
- Conclusions:
- The partition coefficient (Log Kow) is considered to be 6.26 based on calculation by the US EPA On-Line EPI Suite™ v4.11 model KOWWIN modelling programme. All variations of the molecule give the same calculated results.
- Executive summary:
The partition coefficient (Log Kow) is considered to be 6.26 based on calculation by the US EPA On-Line EPI Suite™ v4.11 model KOWWIN modelling programme. All variations of the molecule give the same calculated results.
The substance is highly water reactive and unstable in water, as it is designed as a water scavenger. As such, the water solubility and octanol partition coefficient studies, if conducted, would give values based on the reaction products and not the actual substance itself. As such, it is considered appropriate to assess the substance using QSAR data, rather than waive the study. The results of the QSAR investigation are therefore appended.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- May 21, 2018 to August 15, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- Organisation for Economic Cooperation and Development. 2004. Guideline for Testing of Chemicals, 117: Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method. Adopted 13 April 2004.
- Deviations:
- not specified
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Annex to Commission Directive 92/69/EEC. 1992. Partition Coefficient. Official Journal of the European Communities No. L383, Method A.8.
- Deviations:
- not specified
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- U.S. Environmental Protection Agency. 1996. OPPTS 830.7570. Partition Coefficient (n-Octanol/Water), Estimation by Liquid Chromatography.
- Deviations:
- not specified
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- No further details specified in the study report.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.6
- Temp.:
- 40 °C
- Remarks on result:
- other: pH not specified
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.8
- Temp.:
- 40 °C
- Remarks on result:
- other: pH not specified
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.9
- Temp.:
- 40 °C
- Remarks on result:
- other: pH not specified
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 40 °C
- Remarks on result:
- other: pH not specified
- Details on results:
- A total of six reference substances were prepared and injected in duplicate (once at the beginning and once near the end of the HPLC sequence). The retention times for one of the reference substances, thiourea, was used to determine the HPLC system dead time (t0) for use in calculating capacity factors (k) of the remaining reference substances and the test substance. The mean retention time of thiourea was 0.857 minutes.
Five additional reference substances were analyzed. The capacity factors of all the reference substances were calculated based upon their retention times.
Before the initial injection of the reference standards, an injection of a reagent blank solution (75%:25% MeOH: H2O, v/v) showed that the reagents used were free of any contaminants and confirmed the peak retention assignments for the reference substances.
The three 50.0 mg a.i./L test substance solutions were sequentially injected. The test substance eluted as one distinct peak on the UV detector. A fourth test substance solution at 200 mg a.i./L was subsequently injected to verify that the peak was correctly attributed to the test substance. The test substance eluted as five peaks. The capacity factor (k) was calculated based on the retention times and the results for the three injections were averaged. The corresponding Log POW mean value were calculated to be 3.6, 3.8, 3.9, >6.5, and >6.5, as the retention time of the test substance was greater than the retention time of the most highly retained reference substance. The Log POW’s can be extrapolated as 6.6 and 6.9.
Since the test material is known to hydrolyze quickly based on discussions with the Sponsor, the Log POW of a reference material consisting of the hydrolysis products of the test material, Trixene AS was determined in a similar manner as the test material. - Conclusions:
- Under the chromatographic conditions specified, the test substance eluted as five peaks. The corresponding mean n-octanol/water partition coefficient (Log POW) for the test substance were 3.6, 3.8, 3.9, >6.5, and >6.5.
- Executive summary:
STUDY TITLE: Trixene AS: Estimation of n-Octanol/Water Partition Coefficient Using High Performance Liquid Chromatography (HPLC)
TEST SUBSTANCE: Trixene AS
TEST SYSTEM: Analytical Column: Thermo Scientific Accucore C18 (100 x 3.0 mm, 2.6-μm)
Mobile Phase: Methanol:HPLC-Grade Water; 75:25, v/v
SUMMARY: Under the chromatographic conditions specified, the test substance eluted as five peaks on the ultraviolet (UV) detector. The corresponding n-octanol/water partition coefficients (Log POW) for the test substance were 3.6, 3.8, 3.9, >6.5, and >6.5.
Referenceopen allclose all
Reference Standards Retention Times, Capacity Factors, and Log Pow Values
Reference Standard |
Concentration (mg/L) |
Retention Time (minutes) |
Capacity Factor (k)1,2 |
Log k2 |
Log Pow3 |
Thiourea |
10.0 |
0.858 0.855 |
N/A |
N/A |
N/A |
Acetanilide |
20.0 |
0.967 0.969 0.966 |
0.129 0.131 0.128 |
-0.889 -0.882 -0.893 |
1.0 |
Toluene |
25.0 |
1.88 1.88 |
1.19 1.19 |
0.0761 0.0765 |
2.7 |
Naphthalene |
5.00 |
2.25 2.26 |
1.63 1.63 |
0.211 0.213 |
3.6 |
Fluoranthene |
10.0 |
5.91 5.91 |
5.90 5.90 |
0.771 0.771 |
5.1 |
4,4’-DDT |
50.0 |
10.6 10.6 |
11.4 11.4 |
1.06 1.06 |
6.5 |
1Capacity factor (k) is the standard retention time minus the mean HPLC system dead time (0.857 minutes for thiourea) divided by the mean HPLC system dead time. 2Values obtained utilizing Microsoft® Excel 2010 in full precision mode. Manual calculations may differ slightly. 3Log Pow values are literature values provided in OECD Guideline 117. |
|||||
Log n-Octanol/Water Partition Coefficients (Log Pow) Based on UV Data for the Test Substance
Sample Number (796K-103-) |
Peak Assignment |
Retention Time (minutes) |
Mean (ẋ) Standard Deviation (SD)1 |
Log Pow1,2 (extrapolated) |
Mean (ẋ) Standard Deviation (SD)1,2 |
5 6 7 |
1 |
2.14 2.14 2.14 |
ẋ = 2.14 SD = 0.0010 |
3.6 3.6 3.6 |
ẋ = 3.6 SD = 0.001 |
5 6 7 |
2 |
2.36 2.36 2.36 |
ẋ = 2.36 SD = 0.0015 |
3.8 3.8 3.8 |
ẋ = 3.8 SD = 0.001 |
5 6 7 |
3 |
2.51 2.51 2.51 |
ẋ = 2.51 SD = 0.0012 |
3.9 3.9 3.9 |
ẋ = 3.9 SD = 0.001 |
5 6 7 |
4 |
16.9 16.9 16.9 |
ẋ = 16.9 SD = 0.018 |
>6.5 (6.7) >6.5 (6.7) >6.5 (6.7) |
ẋ = N/A SD = N/A |
5 6 7 |
5 |
20.9 20.9 21.0 |
ẋ = 20.9 SD = 0.012 |
>6.5 (7.0) >6.5 (7.0) >6.5 (7.0) |
ẋ = N/A SD = N/A |
1Values obtained utilizing Microsoft® Excel 2010 in full precision mode. Manual calculations may differ slightly. 2N/A = Not applicable |
|||||
Description of key information
Under the chromatographic conditions specified, the test substance eluted as five peaks on the ultraviolet (UV) detector. The corresponding n-octanol/water partition coefficients (Log POW) for the test substance were 3.6, 3.8, 3.9, >6.5, and >6.5.
The partition coefficient (Log Kow) is considered to be 6.26 based on calculation by the US EPA On-Line EPI Suite™ v4.11 model KOWWIN modelling programme. All variations of the molecule give the same calculated results.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 40 °C
Additional information
STUDY TITLE: Trixene AS: Estimation of n-Octanol/Water Partition Coefficient Using High Performance Liquid Chromatography (HPLC)
TEST SUBSTANCE: Trixene AS
TEST SYSTEM: Analytical Column: Thermo Scientific Accucore C18 (100 x 3.0 mm, 2.6-μm)
Mobile Phase: Methanol:HPLC-Grade Water; 75:25, v/v
SUMMARY: Under the chromatographic conditions specified, the test substance eluted as five peaks on the ultraviolet (UV) detector. The corresponding n-octanol/water partition coefficients (Log POW) for the test substance were 3.6, 3.8, 3.9, >6.5, and >6.5.
The partition coefficient (Log Kow) is considered to be 6.26 based on calculation by the US EPA On-Line EPI Suite™ v4.11 model KOWWIN modelling programme. All variations of the molecule give the same calculated results.
The substance is highly water reactive and unstable in water, as it is designed as a water scavenger. As such, the water solubility and octanol partition coefficient studies, if conducted, would give values based on the reaction products and not the actual substance itself. As such, it is considered appropriate to assess the substance using QSAR data, rather than waive the study. The results of the QSAR investigation are therefore appended.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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