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Diss Factsheets
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EC number: 929-442-0 | CAS number: 1040871-35-9
- 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:
- supporting study
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCS)OCCCCCCCCCCC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: n-octanol-water partition coefficient
- Unambiguous algorithm: KOWWIN uses a "fragment constant" methodology to predict log P, known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
Results of the two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating log P of any organic compound:
log P = Σ(fini ) + Σ(cjnj ) + 0.229
(num = 2447, r2 = 0.982, std dev = 0.217, mean error = 0.159)
where Σ(fini ) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and b is the linear equation constant; Σ(cjnj ) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor occurs (or is applied) in the molecule).
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log P estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the
maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting
model results.
Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98
Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The model has been tested on an external validation dataset of 10,946 compounds.
Total Validation Set Statistics:
number in dataset = 10946
correlation coef (r2) = 0.943
standard deviation = 0.479
absolute deviation = 0.356
avg Molecular Weight = 258.98
Validation Set Estimation Error:
within <= 0.20 - 39.6%
within <= 0.40 - 66.0%
within <= 0.50 - 75.6%
within <= 0.60 - 82.5%
within <= 0.80 - 91.6%
within <= 1.00 - 95.6%
within <= 1.20 - 97.7%
within <= 1.50 - 99.1%
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- Estimation of the log Kow by QSAR (EpiSuite v4.11, US EPA, 2012; KOWWIN v1.68)
- GLP compliance:
- no
- Remarks:
- not applicable for in silico study
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6.63
- Temp.:
- 25
- Remarks on result:
- other: QSAR, pH not determined
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1997
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 6
- Temp.:
- 21 °C
- pH:
- ca. 7
- Remarks on result:
- other: pH not determined, but estimated
- Conclusions:
- The log Pow of the test item was determined to be >/= 6
- Executive summary:
In this study the octanol-water partition coefficient of Reaction mass of isotridecyl 3-mercaptopropionate and isododecyl 3-mercaptopropionate was determined with the HPLC method according to EU Method A.8 and OECD Guideline 117. o, p-DDT was used as reference substance (log Pow >/= 6.2). The log Pow of the test item was determined to be >/= 6.
Referenceopen allclose all
Log Kow(version 1.68 estimate): 6.63
SMILES : O=C(CCS)OCCCCCCCCCCC(C)C
CHEM :
MOL FOR: C16 H32 O2 S1
MOL WT : 288.49
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -SH [aliphatic attach] |-0.0001 | -0.0001
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 6.6276
Description of key information
The octanol-water partition coefficient of the test substance Reaction mass of iso-tridecyl 3-mercaptopropionate and iso-dodecyl 3-mercaptopropionate was determined with the HPLC method according to EU Method A.8 and OECD Guideline 117. In this study o, p-DDT was used as reference substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.63
- at the temperature of:
- 20 °C
Additional information
The log Pow of the test substance Reaction mass of iso-tridecyl 3-mercaptopropionate and iso-dodecyl 3-mercaptopropionate was determined in one experimental study to be >/= 6.
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.