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EC number: 604-012-2 | CAS number: 137296-15-2
- 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:
- 2017-11-24
- 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:
- Please refer to QPRF/QMRF documentation for detailed information on model suitability.
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- QSAR prediction using KOWWIN v1.68 of EpiSuite v4.1. QSAR calculation is based on the fragment constant methodology.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation.
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: N(H)(H)(H)(H)OC(=O)C(O)C
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.84
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available in QSAR prediction.
- Details on results:
- see QPRF/QMRF
- Conclusions:
- The estimated log Pow = -3.84 for Ammonium-(S)-lactate is very low and suggests hydrophilic properties associated with only a minor potential for adsorption and bioaccumulation.
- Executive summary:
In general, KOWWIN makes log P estimates that are “corrected for ionization”: i.e., KOWWIN estimates apply to compounds that are predominantly in a non-ionized form. However, KOWWIN is also capable to give log P estimates for “ion pair” compounds. Effectively, the estimate for Ammonium-(S)-lactate is an estimate for ionized lactic acid with additional fragment contributing factors for the ammonium counter ion. This approach is considered reasonable. The model result for Ammonium-(S)-lactate with a log Pow value of -3.84 matches the general behaviour for ionic compounds in a polar (water) and non-polar (octanol) environment and suggests hydrophilic properties associated with a minor potential for adsorption and bioaccumulation. Ammonium-(S)-lactate is inside the applicability domain of the model and the result is considered adequate for a regulatory purpose.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- For details and justification of read-across please refer to the report attached in section 13 of IUCLID.
- Reason / purpose for cross-reference:
- read-across source
- Type:
- log Pow
- Partition coefficient:
- ca. -0.54
- Temp.:
- 25 °C
- Conclusions:
- Experimental determination of the partition coefficient of lactic acid is technically not feasible due to poor analytical detectability.
- Executive summary:
Due to the poor UV-absorption ability of the test item an enzymatic reaction in combination with UV-detection was performed. However, no suitable method for the detection of lactic acid in n-octanol and/or water in the required concentration range could be developed (technically not feasible). Therefore, the partition coefficient of the test substance was calculated using the Rekker calculation method by the software PrologP 6.0, module in Pallas 3.0, CompuDrug International, San Francisco, CA, USA.
The calculated log Pow is –0.54.
This information is used in a read-across approach in the assessment of the target substance.
For justification of read-across please refer to the attached read-across report (see IUCLID section 13).
Referenceopen allclose all
Description of key information
The estimated log Pow for Ammonium-(S)-lactate is -3.84. Experimental determination is technically not feasible since the UV absorption properties prevent both the HPLC and the flask method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.84
- at the temperature of:
- 20 °C
Additional information
In general, KOWWIN makes log P estimates that are “corrected for ionization”: i.e., KOWWIN estimates apply to compounds that are predominantly in a non-ionized form. However, KOWWIN is also capable to give log P estimates for “ion pair” compounds. Effectively, the estimate for Ammonium-(S)-lactate is an estimate for ionized lactic acid with additional fragment contributing factors for the ammonium counter ion. This approach is considered reasonable. The model result for Ammonium-(S)-lactate with a log Pow value of -3.84 matches the general behaviour for ionic compounds in a polar (water) and non-polar (octanol) environment and suggests hydrophilic properties associated with a minor potential for adsorption and bioaccumulation. Ammonium-(S)-lactate is inside the applicability domain of the model and the result is considered adequate for a regulatory purpose.
KOWWIN considers two structural fragments, -O-N (oxygen, nitrogen attach) and {-O- or -S-} to nitrogen (+5 valence) which are not present in Ammonium-(S)-lactate, having an ionic structure. Despite the wrongly positive contribution of these two fragments to the overall estimate, the estimated log P for Ammonium-(S)-lactate is still very low. Therefore, this model error is considered negligible.
-O-N (oxygen, nitrogen attach) fragment contributing factor: 0.2352;
{-O- or -S-} to nitrogen (+5 valence) fragment contributing factor: 1.7500 (estimated coefficient).
To further support the applicability of the QSAR estimation for the log Pow of Ammonium-(S)-lactate, an experimental study for L(+)-lactic acid is provided.
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