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EC number: 250-391-9 | CAS number: 30925-07-6
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-02-27
- Reliability:
- 1 (reliable without restriction)
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.34
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be -4.34 at 25 °C. The substance is within the applicability domain of the model. Thus, the estimation can be considered accurate.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be -4.34 at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance does not dissolve in water or in octanol
- Justification for type of information:
- The performance of the partition coefficient (n-octanol / water) test according to OECD guideline 107 respectively OECD guideline 117 is not possible due to insufficient solubility of the test item in n-octanol saturated with phosphate buffer respectively the very low calculated log Pow.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-08-29
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- no
- Type of method:
- other: expert statement
- Partition coefficient type:
- octanol-water
- Key result
- Remarks on result:
- not determinable
- Conclusions:
- Due to the insufficient solubility and detectability in n-octanol saturated with phosphate buffer and the very low calculated logPow (-4.34), the determination of the partition coefficient (n-octanol/water) test according to OECD TG 107 respectively 117 is technically not possible.
Referenceopen allclose all
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): -4.34
Experimental Database Structure Match:
Name : CYSTINE
CAS Num : 000056-89-3
Exp Log P: -5.08
Exp Ref : CHMELIK,J ET AL. (1991)
SMILES : OC(=O)C(N)CSSCC(N)C(=O)O
CHEM : L-cystine dihydrochloride
MOL FOR: C6 H12 N2 O4 S2
MOL WT : 240.29
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
2 |
-CH [aliphatic carbon] |
0.3614 |
0.7228 |
Frag |
2 |
-NH2 [aliphatic attach] |
-1.4148 |
-2.8296 |
Frag |
2 |
-COOH [acid, aliphatic attach] |
-0.6895 |
-1.3790 |
Frag |
1 |
-SS- [disulfide] |
0.5497 |
0.5497 |
Factor |
1 |
Multi-aliphatic carboxylic acids |
-0.5865 |
-0.5865 |
Factor |
1 |
Amino acid (alpha-position) correction |
-2.0238 |
-2.0238 |
Const |
|
Equation Constant |
|
0.2290 |
NOTE |
|
Zwitterionic calculation made for all Amino Acids |
Log Kow = -4.3352
Results from analytical validation
Table 1. Accuracy data in saturated phosphate buffer
Nominal concentration (mg/L) | Peak Area (mAU*min) | Concentration (mg/L) | Mean concentration (mg/L) | Accuracy (%) |
5 mg/L | n.a. n.a. n.a. n.a. |
n.c. n.c. n.c. n.c. |
n.c. | - |
50 mg/L | 0.5166 0.6593 0.5974 0.5624 |
1.81 2.29 2.08 1.96 |
2.04 | 4.1 |
Mean accuracy (%) | n.c. |
n.c.: not calculated
n.a.: no signals detectable
Table 2. Accuracy data in saturated octanol
Nominal concentration (mg/L) | Peak Area (mAU*min) | Concentration (mg/L) | Mean concentration (mg/L) | Accuracy (%) |
1 mg/L | n.a. n.a. n.a. n.a. |
n.c. 0.34 n.c. n.c. |
0.34 | 6.8 |
5 mg/L | n.a. n.a. n.a. n.a. |
n.c. n.c. n.c. n.c. |
n.c. | - |
Mean accuracy (%) | n.c. |
n.c.: not calculated
n.a.: no signals detectable
Higher concentrations in n-octanol saturated with phosphate buffer could not be measured due to the poor solubility of the test item.
Description of key information
Due to the insufficient solubility and detectability in n-octanol saturated with phosphate buffer and the very low calculated logPow (-4.34), the determination of the partition coefficient (n-octanol/water) test according to OECD TG 107 respectively 117 is technically not possible.
Therefore the logPow of the test item was calculated to be -4.34 at 25 °C using KOWWIN v1.68. The partition coefficient of cystine was experimentally determined to be -5.08.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -5.08
- at the temperature of:
- 25 °C
Additional information
Due to the insufficient solubility and detectability in n-octanol saturated with phosphate buffer and the very low calculated logPow (-4.34), the determination of the partition coefficient (n-octanol/water) test according to OECD TG 107 respectively 117 is technically not possible (reference 4.7-2, 4.7-3).
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be -4.34 at 25 °C (EPI Suite, 2014) (reference 4.7-1).
The QSAR estimation was performed with L-cystine, the partition coefficient of which was esperimentally determined and included in the training set of KOWWIN, EpiSuite. The partition coefficient of cystine was determined to be -5.08 (Chemlik, J, et. al., 1991).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
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