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EC number: 947-147-5 | CAS number: -
- 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
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance has a high surface activity
- other:
- Justification for type of information:
- Annex VII of Regulation (EC) 1907/2006, relating to Partition coefficient n-octanol/water states “If the test cannot be performed (e.g. the substance decomposes, has a high surface activity, reacts violently during the performance of the test or does not dissolve in water or in octanol, or it is not possible to obtain a sufficiently pure substance), a calculated value for log P as well as details of the calculation method shall be provided.” The result of the surface tension study (cross referenced) confirms the substance to be highly surface active and so a calculated value for partition coefficient is provided accordingly.
- Reason / purpose for cross-reference:
- data waiving: supporting information
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. Software: EPI Suite™ KOWWIN™
2. Model: KOWWIN v1.68
3. SMILES: Unreacted nonylphenol CCCCCCCCCc1ccc(O)cc1, mono-reacted nonyl phenol CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1, direacted nonylphenol CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1, unreacted sodium sarcosinate CNCC(=O)(O[Na]).
4. Scientific validity: Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB).
5. Applicability domain: The intended application domain is organic chemicals. Inorganic and organometallic chemicals are generally outside the domain.
6. Adequacy of the result: The intended application domain is organic chemicals. Inorganic and organometallic chemicals are generally outside the domain. - Principles of method if other than guideline:
- EPI Suite™ KOWWIN™ v1.68
- Specific details on test material used for the study:
- Not applicable for in silico study
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.2
- Remarks on result:
- not measured/tested
- Remarks:
- pH and temperature value is not specified by the QSAR model
- Conclusions:
- The partition coefficient (log Pow) of the test item was estimated to be -0.2.
- Executive summary:
The partition coefficient was estimated using the (Q)SAR model KOWWIN v1.68. Organic components of this substance fall into the applicability domain of this model, but not the molecules featuring ionic functional groups. The partition coefficient was calculated for individual components of the substance, and estimated to be -0.2 for this substance using a weighted average, based on the composition of the components of this substance.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE: ALOGPS
2. MODEL (incl. version number): v2.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Unreacted nonylphenol CCCCCCCCCc1ccc(O)cc1; mono-reacted nonyl phenol CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1; direacted nonylphenol CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1; unreacted sodium sarcosinate CNCC(=O)(O[Na])
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: ALOGPs was developed with 12908 molecules from the PHYSPROP database using 75 E-state indicies. 64 neural networks were trained using 50% of molecules selected by chance from the whole set. The logP prediction accuracy is root mean squared error rms=0.35 and standard mean error s=0.26.
5. APPLICABILITY DOMAIN: ALOGPs was developed with 12908 molecules from the PHYSPROP database using 75 E-state indicies. 64 neural networks were trained using 50% of molecules selected by chance from the whole set. The logP prediction accuracy is root mean squared error rms=0.35 and standard mean error s=0.26.
6. ADEQUACY OF THE RESULT: ALOGPs was developed with 12908 molecules from the PHYSPROP database using 75 E-state indicies. 64 neural networks were trained using 50% of molecules selected by chance from the whole set. The logP prediction accuracy is root mean squared error rms=0.35 and standard mean error s=0.26. - Principles of method if other than guideline:
- ALOGPS v2.1
- Specific details on test material used for the study:
- Not applicable for in silico study
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.145
- Remarks on result:
- not measured/tested
- Remarks:
- pH and temperature value is not specified by the QSAR model
- Conclusions:
- The partition coefficient (log Pow) of the test item was estimated to be 4.1451.
- Executive summary:
The partition coefficient was estimated using the (Q)SAR model ALOGPS 2.1. The partition coefficient was calculated for individual components of the substance, and estimated to be 4.1451 for this substance using a weighted average, based on the composition of the components of this substance.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE: Molinspiration
2. MODEL (incl. version number): miLogP2.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: Unreacted nonylphenol CCCCCCCCCc1ccc(O)cc1; mono-reacted nonyl phenol CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)(O[Na]))c1; direacted nonylphenol CCCCCCCCCc1cc(CN(C)CC(=O)(O[Na]))c(O)c(CN(C)CC(=O)(O[Na]))c1; unreacted sodium sarcosinate CNCC(=O)(O[Na])
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Method for logP prediction developed at Molinspiration (miLogP2.2 - November 2005) is based on group contributions. These have been obtained by fitting calculated logP with experimental logP for a training set more than twelve thousand, mostly drug-like molecules. In this way hydrophobicity values for 35 small simple "basic" fragments have been obtained, as well as values for 185 larger fragments, characterizing intramolecular hydrogen bonding contribution to logP and charge interactions. Molinspiration methodology for logP calculation is very robust and is able to process practically all organic and most organometallic molecules. For 50.5% of molecules logP is predicted with error < 0.25, for 80.2% with error < 0.5 and for 96.5% with error < 1.0. Only for 3.5% of structures logP is predicted with error > 1.0.
5. APPLICABILITY DOMAIN: Method for logP prediction developed at Molinspiration (miLogP2.2 - November 2005) is based on group contributions. These have been obtained by fitting calculated logP with experimental logP for a training set more than twelve thousand, mostly drug-like molecules. In this way hydrophobicity values for 35 small simple "basic" fragments have been obtained, as well as values for 185 larger fragments, characterizing intramolecular hydrogen bonding contribution to logP and charge interactions. Molinspiration methodology for logP calculation is very robust and is able to process practically all organic and most organometallic molecules. For 50.5% of molecules logP is predicted with error < 0.25, for 80.2% with error < 0.5 and for 96.5% with error < 1.0. Only for 3.5% of structures logP is predicted with error > 1.0.
6. ADEQUACY OF THE RESULT: Method for logP prediction developed at Molinspiration (miLogP2.2 - November 2005) is based on group contributions. These have been obtained by fitting calculated logP with experimental logP for a training set more than twelve thousand, mostly drug-like molecules. In this way hydrophobicity values for 35 small simple "basic" fragments have been obtained, as well as values for 185 larger fragments, characterizing intramolecular hydrogen bonding contribution to logP and charge interactions. Molinspiration methodology for logP calculation is very robust and is able to process practically all organic and most organometallic molecules. For 50.5% of molecules logP is predicted with error < 0.25, for 80.2% with error < 0.5 and for 96.5% with error < 1.0. Only for 3.5% of structures logP is predicted with error > 1.0. - Principles of method if other than guideline:
- Molinspiration miLogP2.2
- Specific details on test material used for the study:
- Not applicable for in silico study
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.094
- Remarks on result:
- not measured/tested
- Remarks:
- pH and temperature value is not specified by the QSAR model
- Conclusions:
- The partition coefficient was estimated using the (Q)SAR model Molinspiration miLogP2.2. The partition coefficient was calculated for individual components of the substance, and estimated to be 2.0937 for this substance using a weighted average, based on the composition of the components of this substance.
- Executive summary:
The partition coefficient was estimated using the (Q)SAR model Molinspiration miLogP2.2. The partition coefficient was calculated for individual components of the substance, and estimated to be 2.0937 for this substance using a weighted average, based on the composition of the components of this substance.
Referenceopen allclose all
Description of key information
Component |
Log Pow |
||
KOWWIN v1.68 (EPI Suite) |
ALOGPS 2.1 (mean)* |
Molinspiration |
|
Unreacted nonylphenol |
5.99 |
5.70 |
5.85 |
Mono-reacted nonylphenol |
1.19 |
4.64 |
2.58 |
Di-reacted nonylphenol |
-1.84 |
3.69 |
1.50 |
Unreacted sodium sarcosinate |
-4.73 |
-1.26 |
-3.37 |
Weighted average |
-0.2000 |
4.1451 |
2.0937 |
OVERALL MEAN VALUE |
2.0129 |
(Q)SAR models were used to determine Partition coefficient n-octanol/water values, which do not report pH and temperature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.013
Additional information
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.