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EC number: 600-780-8 | CAS number: 106820-63-7
- 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
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Materials and methods
- Principles of method if other than guideline:
- The octanol-water partition coefficient was estimated by using three different predictors, ACD/Percepta LogP Classic, ACD/Percepta LogP GALAS and KOWWIN predictors.
- GLP compliance:
- no
- Type of method:
- other: in silico prediction
- Partition coefficient type:
- octanol-water
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.62
Any other information on results incl. tables
ACD/logPClassic | ACD/logP GALAS | KOWWINLogP | Consensus LogPprediction |
0.65 (± 1.08) | 0.87 (RI = 0.80) | 0.03 | 0.62 |
ACD/Percepta LogP Classic (ACD/logP classic) estimates the reliability of the prediction based on the
confidence interval at 95% (logP Err); since in silico predictions for octanol-water coefficient partition are
affected by an error which in the best case is not less than 0.3 logarithmic unit, predictions affected by an
error greater than 0.5 are considered not reliable. For the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-
2-oxoethyl)amino]sulfonyl]-, methyl ester, ACD/Percepta LogP Classic predicted a LogKow value of 0.65
but the prediction is not reliable according to the error estimation. In fact a warning message was provided to
highlight that the logP value was calculated with a high degree of uncertainty since the target contains
aromatic interactions not known in the ACD/LogP classic algorithm.
ACD/Percepta LogP GALAS
ACD/Percepta LogP GALAS (ACD/logP GALAS) estimates the reliability in terms of reliability index which ranges from 0 to 1 and takes into account the similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. Values greater than 0.75 indicate highly reliable predictions, values in the range 0.5-0.75 indicate moderately reliable predictions, values in the range 0.3-0.5 indicate borderline predictions, while for values lower than 0.3 predictions are considered as NOT reliable. For the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester, ACD/Percepta LogP GALAS predicted a LogKow value of 0.87 and the prediction is highly reliable since the reliability index is equal to 0.80.
KOWWIN estimation methodology was developed at Syracuse Research Corporation and it is described in Meylan and Howard paper (Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84, 83-92). The prediction is not supported by a specific reliability evaluation however it is generally assumed that logKow estimates for compounds outside the MW range of the training set compounds (minimum MW = 18.02; maximum MW = 719.92) are less accurate. For the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester, KOWWIN predicted a LogKow value of 0.03 and the prediction is considered reliable, being the target in the MW range of the model training set (the MW value is equal to 293.31 for a training set of 18.02 to 719.92).
Applicant's summary and conclusion
- Conclusions:
- The octanol-water partition coefficient of the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester was estimated by using three different predictors in order to apply a consensus approach to enhance the reliability of the prediction. The consensus assessment was computed as weighted mean among ACD/Percepta LogP GALAS and KOWWIN predictions. ACD/Percepta LogP GALAS prediction was weighted more (weight = 0.7) than KOWWIN (weight = 0.3), because its reliability is very well assessed and documented. For the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester the consensus assessment led to an octanol-water partition coefficient of 0.62.
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