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EC number: 820-780-3 | CAS number: 62568-82-5
- 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:
- key study
- Study period:
- 2017
- 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:
- 1. SOFTWARE:
The n-octanol/water partition coefficient of octenylsuccinic acid was estimated in this work using quantitative structure-activity relationship (QSAR) model (KOWWIN v1.68, US Environmental Protection Agency, 2010). KOWWIN was chosen due to its estimation accuracy and the transparency of the model and training set.
The compound for which KOW was estimated (i.e., target compound) was octenylsuccinic acid with a molecular weight of 228 g/mol.
2. MODEL (incl. version number): Quantitative structure-activity relationship (QSAR) model (KOWWIN v1.68, US Environmental Protection Agency, 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Octenylsuccinic acid: O=C(O)C(CC(=O)O)CC=CCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:
Endpoint (OECD Principle 1):
a. Endpoint: n-octanol/water partition coefficient (POW or KOW)
b. Dependent variable: Log KOW or Log POW
Algorithm (OECD Principle 2):
a. Model or submodel name: KOWWIN for n-octanol/water partition coefficient
b. Model version: v1.68, U.S. EPA, 2010
c. Reference to QMRF: N/A
d. Predicted value (model result): 2.8860
e. Predicted value (comments):The corresponding n-octanol/water partition coefficient (Log KOW) for octenylsuccinic acid is 2.89.
f. Input for prediction: SMILES codes
i. Octenylsuccinic acid: O=C(O)C(CC(=O)O)CC=CCCCCC
g. Descriptor values: N/A
5. APPLICABILITY DOMAIN:
Applicability domain (OECD principle 3):
a. Domains:
i. Descriptor domain: N/A
ii. Structural fragment domain: in domain
KOWWIN uses a “fragment constant” methodology to predict Log KOW. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the Log KOW estimate. The target compound is within the domain of KOWWIN (v1.68). The functional groups or other structural features of the target compound are all represented in the training set.
iii. Mechanism domain: in domain.
KOWWIN model is developed based on the assumption that the phase transfer enthalpy of a molecule (for hydrophobic molecules this is largely the negative of the solvation enthalpy) is the sum of the phase transfer enthalpies of its fragments. The enthalpy for a list of fragments is estimated from a database of n-octanol/water partitioning coefficient for molecules containing these fragments. Predictions can be made for molecules that contain these fragments. The approach is described in more details by Meylan and Howard (1995) for deriving n-octanol/water partitioning fragment contribution. The target compound is within the domain of KOWWIN (v1.68).
iv. Metabolic domain: not relevant
b. Structural analogues: The training dataset and the validation dataset have been searched for analogues using a sub-structural search for relevant fragments present in the target compound. The substructure that was searched is carboxylic acid. Examples of structural analogues are evaluated for the model performance. A comparison of the experimental and predicted values is shown in Table 1.
c. Considerations on structural analogues:
Estimated Log KOW values for the analogues using KOWWIN are consistent with the experimental data. As the prediction is based on the contribution of the structural fragments, the prediction for the target compound is considered reliable.
The uncertainty of the prediction (OECD principle 4):
The predications are considered reliable because the estimated log KOW values for the analogues are consistent with the experimental data. In addition, KOWWIN is considered reliable within the domain based on the correlation between the
experimental and KOWWIN estimated Log KOW values presented by the developers (See below).
Statistics Training Set Validation Set
Number of compounds in dataset 2447 10946
Correlation coeff (R2) 0.982 0.943
Standard deviation 0.217 0.479
Absolute deviation 0.159 0.356
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5):
The KOWWIN model estimates Log KOW based on the assumption that the phase transfer enthalpy of a molecule (for hydrophobic molecules this is largely the negative of the solvation enthalpy) is the sum of the phase transfer enthalpies of
its fragments. The enthalpy for a list of fragments is estimated from a database of n-octanol/water partitioning coefficient for molecules containing these fragments. Predictions can be made for molecules that contain these fragments. The
approach is described in more details by Meylan and Howard (1995) for deriving n-octanol/water partitioning fragment contribution.
6. ADEQUACY OF THE RESULT
The n-octanol/water partition coefficient of octenylsuccinic acid was estimated in this work using quantitative structure-activity relationship (QSAR) model (KOWWIN v1.68, US Environmental Protection Agency, 2010). KOWWIN was chosen due to its estimation accuracy and the transparency of the model and training set. - Guideline:
- other: QSAR Prediction Reporting Format (QPRF) v 1.1
- Principles of method if other than guideline:
- 1. SOFTWARE:
The n-octanol/water partition coefficient of octenylsuccinic acid was estimated in this work using quantitative structure-activity relationship (QSAR) model (KOWWIN v1.68, US Environmental Protection Agency, 2010). KOWWIN was chosen due to its estimation accuracy and the transparency of the model and training set.
The compound for which KOW was estimated (i.e., target compound) was octenylsuccinic acid with a molecular weight of 228 g/mol.
2. MODEL (incl. version number): Quantitative structure-activity relationship (QSAR) model (KOWWIN v1.68, US Environmental Protection Agency, 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Octenylsuccinic acid: O=C(O)C(CC(=O)O)CC=CCCCCC
The n-octanol/water partition coefficient of octenylsuccinic acid was estimated in this work using quantitative structure-activity relationship (QSAR) model (KOWWIN v1.68, US Environmental Protection Agency, 2010). KOWWIN was chosen due to its estimation accuracy and the transparency of the model and training set. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Input for prediction: SMILES codes
i. Octenylsuccinic acid: O=C(O)C(CC(=O)O)CC=CCCCCC - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.89
- Remarks on result:
- other: QSAR
- Details on results:
- The estimated Log KOW value for octenylsuccinic acid was 2.89.
- Conclusions:
- The estimated Log KOW value for octenylsuccinic acid was 2.89. The estimation by KOWWIN is deemed reliable with high confidence because octenylsuccinic acid is within the estimation domain of the model, and estimated Log KOW values of structural analogues of octenylsuccinic acid agree well with existing experimental data.
- Executive summary:
The n-octanol/water partition coefficient (POW or KOW) of octenylsuccinic acid (CAS Registry Number: 62568-82-5) was estimated using quantitative structure-activity relationship (QSAR). The compound for which KOW was estimated was octenylsuccinic acid with a molecular weight of 228 g/mol. The logarithm of KOW (Log KOW or Log POW) was calculated for octenylsuccinic acid using QSAR model KOWWIN (v1.68, U.S. EPA 2010) which uses a “fragment constant” methodology to predict Log KOW. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the Log KOW estimate. KOWWIN was chosen due to its estimation accuracy and
its transparency of the model and training set. Simplified molecular input line entry system (SMILES) code for octenylsuccinic acid was used as the input for the KOWWIN model.
The estimated Log KOW value for octenylsuccinic acid was 2.89. The estimation by KOWWIN is deemed reliable with high confidence because octenylsuccinic acid is within the estimation domain of the model, and estimated Log KOW values of structural analogues of octenylsuccinic acid agree well with existing experimental data.
Reference
Description of key information
The estimated Log KOW value for octenylsuccinic acid was 2.89. The estimation by KOWWIN is deemed reliable with high confidence because octenylsuccinic acid is within the estimation domain of the model, and estimated Log KOW values of structural analogues of octenylsuccinic acid agree well with existing experimental data.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.89
Additional information
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