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EC number: 695-163-3 | CAS number: 107065-85-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- 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
EpiSuite
2. MODEL (incl. version number)
KOCWIN v2.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(O)c(O)cc(S(=O)(=O)c2ccc(C)cc2)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
See QMRF
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
See QPRF
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment] - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.
- Specific details on test material used for the study:
- c1(O)c(O)cc(S(=O)(=O)c2ccc(C)cc2)cc1
- Type:
- Koc
- Value:
- 124.7 L/kg
- Validity criteria fulfilled:
- yes
- Conclusions:
- Estimated Koc is 124.7 L/Kg. Substance falls within applicabllity domain of QSAR (with one minor comment (occurence of aromatic hydroxy group is present at max. 1 in training set. Substance has 2 aromatic hydroxy groups)).
- Executive summary:
QPRF: KOCWIN v2.00 (17 Nov 2015)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint (OECD Principle 1)
Endpoint
Adsorption to solid phase of soils etc.
Dependent variable
Organic carbon normalised adsorption coefficient (Koc)
3.2
Algorithm (OECD Principle 2)
Model or submodel name
KOCWIN
Model version
v. 2.00
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): MCI methodology
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number
Descriptor values
- MCI (first order molecular connectivity index)
- Correction factors
3.3
Applicability domain (OECD principle 3)
Domains:
1) Molecular weight (range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)
Substance within range (264.3 g/mol)
2) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
Not fulfilled since aromatic hydroxy bounds are maximum 1 in training set, whilst it is present twice in substance of interest. However it is determined that this influence is minor and that the prediction can be used.
3.4
The uncertainty of the prediction (OECD principle 4)
Statistical accuracy for training dataset:
n = 516, r² = 0.916, std. dev. = 0.330, average dev. = 0.263
3.5
The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)
Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
MCI methodology: The first-order molecular connectivity index is a measure to describe a variety of properties of chemicals. According to Sabljic (1984; cited in Meylan et al., 1992), the soil sorption potential is highly correlated with the first order MCI. Therefore, it has been used to derive the adsorption coefficient.
References
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set
Correction
Factor
Descriptor
Coefficient for Molecular
Connectivity Index
(MCI) Regression
Methodology
Occurrence
No. of instances of each bond found for the current substance
(new model)
Remark
(number of
compounds
(max per
structure)
1 Sulfone (-C-SO2 -C-)
-1.314
(a)
10
2
1
2 Aromatic Hydroxy (aromatic-OH)
-0.0966
27
1
2
(a) Counted up to twice per structure, regardless of number of occurrences.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Study period:
- 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
[Please provide information for all of the points below. Indicate if further information is included as attachment to the same record, or elsewhere in the dataset (insert links in 'Cross-reference' table)]
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
[Describe why the read-across can be performed (e.g. common functional group(s), common precursor(s)/breakdown product(s) or common mechanism(s) of action]
See attached documents.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
[Provide here, if relevant, additional information to that included in the Test material section of the source and target records]
See attached documents.
3. ANALOGUE APPROACH JUSTIFICATION
[Summarise here based on available experimental data how these results verify that the read-across is justified]
See attached documents.
4. DATA MATRIX
See attached documents. - 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))
- Version / remarks:
- March 04, 2016
- 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:
- January 22, 2001
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- sewage sludge
- Radiolabelling:
- no
- Type:
- log Koc
- Value:
- 1.39 dimensionless
- pH:
- 7
- Remarks on result:
- other: Test item – peak 1 (96.1 area under curve)
- Type:
- log Koc
- Value:
- 2.82 dimensionless
- pH:
- 7
- Remarks on result:
- other: Test item – peak 2 (3.9% area under curve)
- Type:
- log Koc
- Value:
- 1.24 dimensionless
- pH:
- 2
- Remarks on result:
- other: Test item – peak 1 (96.4% area under curve)
- Type:
- log Koc
- Value:
- 3.58 dimensionless
- pH:
- 2
- Remarks on result:
- other: Test item – peak 2 (3.6% area under curve)
- Validity criteria fulfilled:
- yes
- Conclusions:
- For a structural analogue (CH03951), the HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc). The log Koc values for CH04008 are expected to be similar.
The Koc and log Koc values of the test item at neutral pH and pH 2 were:
neutral pH pH 2
Koc log Koc Peak area (%) Koc log Koc Peak area (%)
Test item – peak 1 2.5 * 10^1 1.39 96.1 1.7 * 10^1 1.24 96.4
Test item – peak 2 6.5 * 10^2 2.82 3.9 3.8 * 10^3 3.58 3.6 - Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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))
- Version / remarks:
- March 04, 2016
- 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:
- January 22, 2001
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- sewage sludge
- Radiolabelling:
- no
- Details on study design: HPLC method:
- Instrument Acquity UPLC system
(Waters, Milford, MA, USA)
Detector Acquity UPLC TUV detector (Waters)
Column Acquity UPLC HSS Cyano,
100 mm 2.1 mm i.d., dp = 1.8 µm (Waters)
Column temperature 35°C 1°C
Injection volume 5 µL
Mobile phase for study at pH 7 55/45 (v/v) methanol/buffer pH 7
Mobile phase for study at pH 2 55/45 (v/v) methanol/water pH 2
Flow 0.4 mL/min
UV detection 210 nm
Reference substance and test item solutions were injected in duplicate. Blank solutions were analyzed by single injection.
* Preparation of Solutions pH 7
Reference Substances
Reference substance Purity CAS number Supplier log Koc
Acetanilide > 99.9% 103-84-4 Sigma-Aldrich 1.26
Monuron 99.9% 150-68-5 Sigma-Aldrich 1.99
2,5-Dichloroaniline 99.9% 95-82-9 Sigma-Aldrich 2.55
Naphthalene 100% 91-20-3 Sigma-Aldrich 2.75
Benzoic acid phenylester > 99.9% 93-99-2 Sigma-Aldrich 2.87
Fenthion 98.6% 55-38-9 Sigma-Aldrich 3.31
log Koc values according to the OECD 121 guideline based on soil adsorption data.
* Preparation of Solutions pH 2
Reference Substances
Reference substance Purity CAS number Supplier log Koc 1
Acetanilide > 99.9% 103-84-4 Sigma-Aldrich 1.26
Monuron 99.9% 150-68-5 Sigma-Aldrich 1.99
Naphthalene 100% 91-20-3 Sigma-Aldrich 2.75
Benzoic acid phenylester > 99.9% 93-99-2 Sigma-Aldrich 2.87
Fenthion 98.6% 55-38-9 Sigma-Aldrich 3.31
Phenanthrene 98.5% 85-01-8 Acros Organics 4.09
4,4’-DDT 98.7% 50-29-3 Sigma-Aldrich 5.63
Log Koc values according to the OECD 121 guideline based on soil adsorption data. - Type:
- log Koc
- Value:
- 1.39 dimensionless
- pH:
- 7
- Remarks on result:
- other: Test item – peak 1 (96.1 area under curve)
- Type:
- log Koc
- Value:
- 2.82 dimensionless
- pH:
- 7
- Remarks on result:
- other: Test item – peak 2 (3.9% area under curve)
- Type:
- log Koc
- Value:
- 1.24 dimensionless
- pH:
- 2
- Remarks on result:
- other: Test item – peak 1 (96.4% area under curve)
- Type:
- log Koc
- Value:
- 3.58 dimensionless
- pH:
- 2
- Remarks on result:
- other: Test item – peak 2 (3.6% area under curve)
- Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of CH03951.
The Koc and log Koc values of the test item at neutral pH and pH 2 were:
neutral pH pH 2
Koc log Koc Peak area (%) Koc log Koc Peak area (%)
Test item – peak 1 2.5 * 10^1 1.39 96.1 1.7 * 10^1 1.24 96.4
Test item – peak 2 6.5 * 10^2 2.82 3.9 3.8 * 10^3 3.58 3.6
Referenceopen allclose all
Koc Estimate from LogKow:
Log Kow (user entered) |
1.47 |
Non-Corrected Log Koc (0.55313 MCI + 0.9251) |
1.7382 |
Fragment Correction(s) |
|
1 Sulfone (-C-SO2 -C) |
0.0239 |
2 Aromatic Hydroxy (aromatic-OH) |
0.3337 |
Corrected Log Koc |
2.0958 |
Estimated Koc |
124.7 L/kg |
pH 7
In the chromatogram of the test solution, one major peak and one small test item peaks were observed.
The results of the HPLC method are given in Table 10.
The equation of the regression line was: log k’ = 0.418´log Koc– 1.049 (r = 0.98, n = 12).
Table 10 pH 7: Koc of the Test Item
Substance |
Retention time (min) |
log Koc |
Koc |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.721 |
0.720 |
0.721 |
|
|
|
Acetanilide |
0.948 |
0.948 |
0.948 |
1.26 |
|
|
Monuron |
1.172 |
1.174 |
1.173 |
1.99 |
|
|
2,5-Dichloroaniline |
1.325 |
1.328 |
1.327 |
2.55 |
|
|
Naphthalene |
1.557 |
1.556 |
1.557 |
2.75 |
|
|
Benzoic acid phenylester |
1.862 |
1.864 |
1.863 |
2.87 |
|
|
Fenthion |
2.407 |
2.421 |
2.414 |
3.31 |
|
|
Test item – peak 1 |
0.966 |
0.967 |
0.967 |
1.39 |
2.5´101 |
96.1 |
Test item – peak 2 |
1.682 |
1.690 |
1.686 |
2.82 |
6.5´102 |
3.9 |
pH 2
In the chromatogram of the test solution, one major peak and one small test item peak were observed.
The results of the HPLC method are given in Table 11.
The equation of the regression line was: log k’ = 0.319´log Koc– 0.815 (r = 0.98, n = 14).
Table 11 pH 2: Koc of the Test Item
Substance |
Retention time (min) |
log Koc |
Koc |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.727 |
0.726 |
0.727 |
|
|
|
Acetanilide |
0.956 |
0.957 |
0.957 |
1.26 |
|
|
Monuron |
1.176 |
1.175 |
1.176 |
1.99 |
|
|
Naphthalene |
1.561 |
1.565 |
1.563 |
2.75 |
|
|
Benzoic acid phenylester |
1.834 |
1.834 |
1.834 |
2.87 |
|
|
Fenthion |
2.479 |
2.479 |
2.479 |
3.31 |
|
|
Phenanthrene |
2.739 |
2.741 |
2.740 |
4.09 |
|
|
4,4’-DDT |
6.759 |
6.755 |
6.757 |
5.63 |
|
|
Test item – peak 1 |
1.003 |
1.004 |
1.004 |
1.24 |
1.7´101 |
96.4 |
Test item – peak 2 |
2.263 |
2.267 |
2.265 |
3.58 |
3.8´103 |
3.6 |
pH 7
In the chromatogram of the test solution, one major peak and one small test item peaks were observed.
The results of the HPLC method are given in Table 10.
The equation of the regression line was: log k’ = 0.418´log Koc– 1.049 (r = 0.98, n = 12).
Table 10 pH 7: Koc of the Test Item
Substance |
Retention time (min) |
log Koc |
Koc |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.721 |
0.720 |
0.721 |
|
|
|
Acetanilide |
0.948 |
0.948 |
0.948 |
1.26 |
|
|
Monuron |
1.172 |
1.174 |
1.173 |
1.99 |
|
|
2,5-Dichloroaniline |
1.325 |
1.328 |
1.327 |
2.55 |
|
|
Naphthalene |
1.557 |
1.556 |
1.557 |
2.75 |
|
|
Benzoic acid phenylester |
1.862 |
1.864 |
1.863 |
2.87 |
|
|
Fenthion |
2.407 |
2.421 |
2.414 |
3.31 |
|
|
Test item – peak 1 |
0.966 |
0.967 |
0.967 |
1.39 |
2.5´101 |
96.1 |
Test item – peak 2 |
1.682 |
1.690 |
1.686 |
2.82 |
6.5´102 |
3.9 |
pH 2
In the chromatogram of the test solution, one major peak and one small test item peak were observed.
The results of the HPLC method are given in Table 11.
The equation of the regression line was: log k’ = 0.319´log Koc– 0.815 (r = 0.98, n = 14).
Table 11 pH 2: Koc of the Test Item
Substance |
Retention time (min) |
log Koc |
Koc |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.727 |
0.726 |
0.727 |
|
|
|
Acetanilide |
0.956 |
0.957 |
0.957 |
1.26 |
|
|
Monuron |
1.176 |
1.175 |
1.176 |
1.99 |
|
|
Naphthalene |
1.561 |
1.565 |
1.563 |
2.75 |
|
|
Benzoic acid phenylester |
1.834 |
1.834 |
1.834 |
2.87 |
|
|
Fenthion |
2.479 |
2.479 |
2.479 |
3.31 |
|
|
Phenanthrene |
2.739 |
2.741 |
2.740 |
4.09 |
|
|
4,4’-DDT |
6.759 |
6.755 |
6.757 |
5.63 |
|
|
Test item – peak 1 |
1.003 |
1.004 |
1.004 |
1.24 |
1.7´101 |
96.4 |
Test item – peak 2 |
2.263 |
2.267 |
2.265 |
3.58 |
3.8´103 |
3.6 |
Description of key information
Koc is estimated to be 124.7 L/Kg (Log Koc= 2.095). The log Koc of a structural analogue (CH03951) was similar (log Koc = 1.39). Therefore, the log Koc of 2.09 was retained.
Key value for chemical safety assessment
- Koc at 20 °C:
- 124.7
Additional information
[LogKoc: 2.095]
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.