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EC number: 244-435-6 | CAS number: 21544-03-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 28 November 2011- 03 February 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study has been performed according to OECD and EC guidelines and according to the principles of GLP.
- 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))
- Deviations:
- no
- 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))
- Version / remarks:
- (2001)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- other: mobile phase 30/70 (v/v) methanol/water
- Details on study design: HPLC method:
- CALCULATION of PKA
No pKa values in the pH range 1-14 (Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA)).
HPLC METHOD CONDITIONS:
Instrument: Alliance Separation Module 2695 (Waters, USA)
Detector: Dual λ Absorbance Detector 2487 (Waters)
Column : Hypersil BDS-CN, 150 mmx4.6 mm i.d., dp = 5 µm (Thermo Fisher Scientific, USA)
Column temperature : 35°C±1°C
Mobile phase : 30/70 (v/v) methanol/water (not buffered)
Flow: 1 ml/min
Injection volume: 10 µl
UV detection: 210 nm
REFERENCE SUBSTANCES:
Name, Purity, CAS number and log Koc values (according to the OECD 121):
-Acetanilide, > 99.9%, CAS 103-84-4, log Koc 1.26
-Atrazine, 97.5%, CAS 1912-24-9, log Koc 1.81
-Monuron, 99.9%, CAS 150-68-5, log Koc 1.99
-2,5-Dichloroaniline, 99.8%, CAS 95-82-9, log Koc 2.55
-Benzoic acid phenylester, 99.9%, CAS 93-99-2, log Koc 2.87
-Fenthion, 98.3%, CAS 55-38-9, log Koc 3.31
-Phenanthrene, 98.1%, CAS 85-01-8, log Koc 4.09
-4,4’-DDT, 98.2%, CAS 50-29-3, log Koc 5.63
PREPARATION OF SOLUTIONS
Stock solutions of the reference substances at concentrations of approximately 1 g/l in methanol were used. The stock solutions were diluted to obtain an end solution of 30/70 (v/v) methanol/water.
A 3400 mg/l stock solution of the test substance was prepared in methanol. The stock solution was diluted to obtain an end solution of 30/70 (v/v) methanol/water. The final concentration of the test substance solution was 1020 mg/l.
A 4.81 g/l stock solution of the unretained compound formamide (99.8%) in methanol was used. The stock solution was diluted to obtain an end solution of 30/70 (v/v) methanol/water.
PERFORMANCE OF THE TEST
The reference substance and test substance solutions were injected in duplicate. Blank solutions (30/70 (v/v) methanol/water) were analysed by single injection. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The log Koc value for the test substance was calculated by substituting its mean log k’ in the calibration curve. - Type:
- log Koc
- Value:
- 1.79
- Temp.:
- 35 °C
- Remarks on result:
- other: Peak 5 (68% area)
- Type:
- log Koc
- Value:
- >= 0.45 - <= 3.1
- Temp.:
- 35 °C
- Remarks on result:
- other: 12 peaks (peak areas ranging from 0.24% to 17%)
- Details on results (HPLC method):
- In the HPLC chromatogram of the test solution, one major peak (peak 5) and several small test substance peaks were observed. Individual results: see table below. The equation of the regression line was: log k’ = 0.273 x log Koc– 1.13 (r = 0.98, n = 16). Chromatograms and regression line: see attachment.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The log Kow for the major component in bis(2,3-epoxypropyl) cyclohexane-1,2-dicarboxylate is 1.79. The log Pow for 12 minor components ranges from 0.45 to 3.1.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Study period:
- 28 November 2011- 03 February 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study has been performed according to OECD and EC guidelines and according to the principles of GLP.
- Justification for type of information:
- Please refer to the read-across justification document enclosed in chapter 13 for more details.
- Reason / purpose for cross-reference:
- read-across source
- 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))
- Deviations:
- no
- 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))
- Version / remarks:
- (2001)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- other: mobile phase 30/70 (v/v) methanol/water
- Details on study design: HPLC method:
- CALCULATION of PKA
No pKa values in the pH range 1-14 (Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA)).
HPLC METHOD CONDITIONS:
Instrument: Alliance Separation Module 2695 (Waters, USA)
Detector: Dual λ Absorbance Detector 2487 (Waters)
Column : Hypersil BDS-CN, 150 mmx4.6 mm i.d., dp = 5 µm (Thermo Fisher Scientific, USA)
Column temperature : 35°C±1°C
Mobile phase : 30/70 (v/v) methanol/water (not buffered)
Flow: 1 ml/min
Injection volume: 10 µl
UV detection: 210 nm
REFERENCE SUBSTANCES:
Name, Purity, CAS number and log Koc values (according to the OECD 121):
-Acetanilide, > 99.9%, CAS 103-84-4, log Koc 1.26
-Atrazine, 97.5%, CAS 1912-24-9, log Koc 1.81
-Monuron, 99.9%, CAS 150-68-5, log Koc 1.99
-2,5-Dichloroaniline, 99.8%, CAS 95-82-9, log Koc 2.55
-Benzoic acid phenylester, 99.9%, CAS 93-99-2, log Koc 2.87
-Fenthion, 98.3%, CAS 55-38-9, log Koc 3.31
-Phenanthrene, 98.1%, CAS 85-01-8, log Koc 4.09
-4,4’-DDT, 98.2%, CAS 50-29-3, log Koc 5.63
PREPARATION OF SOLUTIONS
Stock solutions of the reference substances at concentrations of approximately 1 g/l in methanol were used. The stock solutions were diluted to obtain an end solution of 30/70 (v/v) methanol/water.
A 3400 mg/l stock solution of the test substance was prepared in methanol. The stock solution was diluted to obtain an end solution of 30/70 (v/v) methanol/water. The final concentration of the test substance solution was 1020 mg/l.
A 4.81 g/l stock solution of the unretained compound formamide (99.8%) in methanol was used. The stock solution was diluted to obtain an end solution of 30/70 (v/v) methanol/water.
PERFORMANCE OF THE TEST
The reference substance and test substance solutions were injected in duplicate. Blank solutions (30/70 (v/v) methanol/water) were analysed by single injection. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The log Koc value for the test substance was calculated by substituting its mean log k’ in the calibration curve. - Type:
- log Koc
- Value:
- 1.79
- Temp.:
- 35 °C
- Remarks on result:
- other: Peak 5 (68% area)
- Type:
- log Koc
- Value:
- >= 0.45 - <= 3.1
- Temp.:
- 35 °C
- Remarks on result:
- other: 12 peaks (peak areas ranging from 0.24% to 17%)
- Details on results (HPLC method):
- In the HPLC chromatogram of the test solution, one major peak (peak 5) and several small test substance peaks were observed. Individual results: see table below. The equation of the regression line was: log k’ = 0.273 x log Koc– 1.13 (r = 0.98, n = 16). Chromatograms and regression line: see attachment.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The log Kow for the major component in bis(2,3-epoxypropyl) cyclohexane-1,2-dicarboxylate is 1.79. The log Pow for 12 minor components ranges from 0.45 to 3.1.
Referenceopen allclose all
Table: Kocof the test substance
Substance |
tr,1 |
tr,2 |
mean tr |
log Koc |
Koc |
Area |
|
|
|
|
|
|
|
Formamide |
1.997 |
2.000 |
1.999 |
|
|
|
|
|
|
|
|
|
|
Acetanilide |
2.840 |
2.838 |
|
1.26 |
|
|
Atrazine |
4.210 |
4.205 |
|
1.81 |
|
|
Monuron |
4.108 |
4.106 |
|
1.99 |
|
|
2,5-Dichloroaniline |
5.310 |
5.308 |
|
2.55 |
|
|
Benzoic acid phenylester |
9.355 |
9.359 |
|
2.87 |
|
|
Fenthion |
20.860 |
20.874 |
|
3.31 |
|
|
Phenantrene |
19.307 |
19.335 |
|
4.09 |
|
|
|
|
|
|
|
|
|
NS203563 Peak1 |
2.383 |
2.384 |
2.384 |
0.45 |
2.8 |
0.38 |
NS203563 Peak2 |
2.806 |
2.806 |
2.806 |
1.09 |
1.2 x 101 |
8.3 |
NS203563 Peak3 |
3.202 |
3.203 |
3.203 |
1.43 |
2.7 x 101 |
0.68 |
NS203563 Peak4 |
3.468 |
3.468 |
3.468 |
1.61 |
4.0 x 101 |
17 |
NS203563 Peak5 |
3.810 |
3.810 |
3.810 |
1.79 |
6.1 x 101 |
68 |
NS203563 Peak6 |
4.361 |
4.361 |
4.361 |
2.02 |
1.0 x 102 |
1.3 |
NS203563 Peak7 |
5.429 |
5.422 |
5.426 |
2.34 |
2.2 x 102 |
0.24 |
NS203563 Peak8 |
6.293 |
6.296 |
6.295 |
2.54 |
3.4 x 102 |
3.3 |
NS203563 Peak9 |
6.665 |
6.600 |
6.633 |
2.60 |
4.0 x 102 |
0.43 |
NS203563 Peak10 |
7.214 |
7.213 |
7.214 |
2.70 |
5.1 x 102 |
3.2 |
NS203563 Peak11 |
7.783 |
7.780 |
7.782 |
2.79 |
6.2 x 102 |
2.7 |
NS203563 Peak12 |
9.352 |
9.352 |
9.352 |
3.00 |
1.0 x 103 |
6.3 |
NS203563 Peak13 |
10.273 |
10.172 |
10.223 |
3.10 |
1.3 x 103 |
0.85 |
Table: Kocof the test substance
Substance |
tr,1 |
tr,2 |
mean tr |
log Koc |
Koc |
Area |
|
|
|
|
|
|
|
Formamide |
1.997 |
2.000 |
1.999 |
|
|
|
|
|
|
|
|
|
|
Acetanilide |
2.840 |
2.838 |
|
1.26 |
|
|
Atrazine |
4.210 |
4.205 |
|
1.81 |
|
|
Monuron |
4.108 |
4.106 |
|
1.99 |
|
|
2,5-Dichloroaniline |
5.310 |
5.308 |
|
2.55 |
|
|
Benzoic acid phenylester |
9.355 |
9.359 |
|
2.87 |
|
|
Fenthion |
20.860 |
20.874 |
|
3.31 |
|
|
Phenantrene |
19.307 |
19.335 |
|
4.09 |
|
|
|
|
|
|
|
|
|
NS203563 Peak1 |
2.383 |
2.384 |
2.384 |
0.45 |
2.8 |
0.38 |
NS203563 Peak2 |
2.806 |
2.806 |
2.806 |
1.09 |
1.2 x 101 |
8.3 |
NS203563 Peak3 |
3.202 |
3.203 |
3.203 |
1.43 |
2.7 x 101 |
0.68 |
NS203563 Peak4 |
3.468 |
3.468 |
3.468 |
1.61 |
4.0 x 101 |
17 |
NS203563 Peak5 |
3.810 |
3.810 |
3.810 |
1.79 |
6.1 x 101 |
68 |
NS203563 Peak6 |
4.361 |
4.361 |
4.361 |
2.02 |
1.0 x 102 |
1.3 |
NS203563 Peak7 |
5.429 |
5.422 |
5.426 |
2.34 |
2.2 x 102 |
0.24 |
NS203563 Peak8 |
6.293 |
6.296 |
6.295 |
2.54 |
3.4 x 102 |
3.3 |
NS203563 Peak9 |
6.665 |
6.600 |
6.633 |
2.60 |
4.0 x 102 |
0.43 |
NS203563 Peak10 |
7.214 |
7.213 |
7.214 |
2.70 |
5.1 x 102 |
3.2 |
NS203563 Peak11 |
7.783 |
7.780 |
7.782 |
2.79 |
6.2 x 102 |
2.7 |
NS203563 Peak12 |
9.352 |
9.352 |
9.352 |
3.00 |
1.0 x 103 |
6.3 |
NS203563 Peak13 |
10.273 |
10.172 |
10.223 |
3.10 |
1.3 x 103 |
0.85 |
Description of key information
The log Kow for the major component in bis(2,3-epoxypropyl) cyclohexane-1,2-dicarboxylate is 1.79. The log Pow for 12 minor components ranges from 0.45 to 3.1.
This Adsorption/Desorption data is coming from a read across: CY184 (SOURCE) to CY 192 -1 (TARGET)
Key value for chemical safety assessment
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
