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Diss Factsheets
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EC number: 212-783-8 | CAS number: 868-85-9
- 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:
- key study
- Study period:
- 2020
- 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:
- QSAR prediction
Endpoint (OECD Principle 1)
a. Endpoint:
Logarithmic octanol-water partition coefficient
b. Dependent variable:
log Pow or log Kow
Algorithm (OECD Principle 2)
a. Model or submodel name:
Individual model KOWWIN included in the Estimation Programs Interface (EPI) Suite.
b. Model version:
KOWWIN v1.69 included in EPISuite v 4.11, ©2000 - 2015
Applicability domain (OECD principle 3)
a. Domains:
i. Molecular weights:
With a molecular weight of 110.05 g/mol the substance is within the range of the training set (18.02 - 719.92 g/mol) as well as in the range of the validation set (27.03 - 991.15 g/mol).
ii. Structural fragment domain:
Regarding the structure of Dimethyl phosphonate, the fragment descriptors found by the program are complete and listed in Appendix D (KOWWIN Fragment and Correction Factor descriptors). Additionally the substance is not listed in Appendix F (Compounds that exceed the Fragment & Molecular Weight Domains).
iii. Mechanism domain: No information available.
iv. Metabolic domain, if relevant: Not relevant.
b. Structural analogues: Optional
c. Considerations on structural analogues: Optional
The uncertainty of the prediction (OECD principle 4)
Dimethyl phosphonate is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.
. Adequacy
Regulatory purpose:
The data may be used under any regulatory purpose.
Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value is used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value can be used for other calculations.
Outcome:
The prediction of the logarithmic octanol-water partition coefficient yields a useful result for further evaluation.
Conclusion:
The result is considered as useful for regulatory purposes. - Guideline:
- other: ECHA Guidance Document R.6 "QSARs and grouping of chemicals" (2008)
- Principles of method if other than guideline:
- EPI Suite Calculation v4.11
KOWWIN Program v1.69 - GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 1. Structure codes:
a. SMILES: CO[P+](=O)OC
b. InChI: not available
c. Other structural representation: none
d. Stereochemical features: not applicable
2. Molecular weight: 110.05 g/mole - Type:
- log Pow
- Partition coefficient:
- -1.13
- Remarks on result:
- other: Temperature and pH cannot be given caused by calculation method
- Conclusions:
The octanol-water partition coefficient of dimethyl phosphonate was calculated to logKow = -1.13- Executive summary:
The octanol-water partition coefficient of dimethyl phosphonate was calculated with EPI Suite (v4.11) and the KOWWIN program (v.1.69)
logKow = -1.13 (Currenta 2020)
Reference
no data on temperature and pH (calculation method)
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 2 | -CH3 [aliphaticcarbon] | 0.5473 | 1.0946 |
Frag | 2 | -O-P [aliphaticattach] | -0.0162 | -0.0324 |
Frag | 1 | O=P | -2.4239 | -2.4239 |
Const |
| EquationConstant |
| 0.2290 |
Log Kow = -1.1327 |
Description of key information
-1.13 (calculated with EPI Suite v4.11)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.13
Additional information
Experimental determination of the octanol-water partition coefficient for dimethyl phosphonate is not appropriate because rapid hydrolysis occurs in water.
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