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EC number: 934-512-9 | 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB constituting about 20-30% lauroyl amino acids, 70-80% water and <0.1% free amino acids, the partition coefficient values were estimated only for the lauroyl amino acid constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual amino acid derivatives.
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 0.79
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average partition coefficient estimation using KOWWIN v1.68
- Conclusions:
- Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be 0.79.
- Executive summary:
The partition coefficient value for the test substance were estimated using the KOWWIN v1.68 program of EPI Suite v4.11. Since the test substance is a UVCB constituting about 20-30% lauroyl amino acids, 70-80% water and <0.1% free amino acids, the partition coefficient values were estimated only for the lauroyl amino acid constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual amino acid derivatives. SMILES was used as the input parameter. The estimated partition coefficient of individual constituents ranged from -0.89 to 3.83, leading to weighted average partition coefficient value of the test substance to be 0.79 (US EPA, 2018) and indicating that the test substance is highly soluble in water (US EPA, 2012). The estimates for the major constituents are considered to be reliable, as they fall within the applicability domain.
Reference
Full test results:
Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Log Kow | Log Kow * xi | Domain evaluation |
Potassium Lauroyl Proline |
CCCCCCCCCCCC(=O)N1CCCC1C(=O)[O].[K+] | 0.297793 | 1.1656 | 0.347108 | ID - molecular weight and molecular fragments |
Potassium Lauroyl glycine |
CCCCCCCCCCCC(=O)NCC(=O)[O].[K+] | 0.111611 | 0.1581 | 0.017646 | ID - molecular weight and molecular fragments |
Potassium Lauroyl Leucine |
CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)[O].[K+] | 0.090803 | 1.9755 | 0.179382 | ID - molecular weight and molecular fragments |
Potassium Lauroyl Serine |
CCCCCCCCCCCC(=O)NC(CO)C(=O)[O].[K+] | 0.097870 | -0.8891 | -0.08702 | ID - molecular weight and molecular fragments |
Potassium Lauroyl Glutamic Acid |
CCCCCCCCCCCC(=O)NC(CCC(O)=O)C(=O)[O].[K+] | 0.067712 | 0.3211 | 0.021742 | ID - molecular weight and molecular fragments |
Potassium Lauroyl arginine |
CCCCCCCCCCCC(=O)NC(CCCNC(N)=N)C(=O)[O].[K+] | 0.056864 | -0.438 | -0.02491 | ID - molecular weight and molecular fragments |
Potassium Lauroyl valine | CCCCCCCCCCCC(=O)NC(C(C)C)C(=O)[O].[K+] | 0.055395 | 1.4844 | 0.082229 | ID - molecular weight and molecular fragments |
Potassium Lauroyl isoleucine |
CCCCCCCCCCCC(=O)NC(C(C)CC)C(=O)[O].[K+] | 0.051445 | 1.9755 | 0.10163 | ID - molecular weight and molecular fragments |
Potassium Lauroyl alanine | CCCCCCCCCCCC(=O)NC(C)C(=O)[O].[K+] | 0.056902 | 0.5757 | 0.032759 | ID - molecular weight and molecular fragments |
Potassium Lauroyl phenylalanine |
CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)[O].[K+] | 0.037031 | 2.2835 | 0.084561 | ID - molecular weight and molecular fragments |
Potassium Lauroyl threonine |
CCCCCCCCCCCC(=O)NC(C(C)O)C(=O)[O].[K+] | 0.041656 | -0.4715 | -0.01964 | ID - molecular weight and molecular fragments |
Potassium Lauroyl histidine |
CCCCCCCCCCCC(=O)NC(CC1=CNC=N1)C(=O)[O].[K+] | 0.014031 | 0.3491 | 0.004898 | ID - molecular weight and molecular fragments |
Potassium Lauroyl aspartic acid | CCCCCCCCCCCC(=O)NC(C(=O)O)C(C(=O)O).[K+] | 0.009233 | 1.8441 | 0.017026 | ID - molecular weight and molecular fragments |
Potassium Lauroyl Cystine | CCCCCCCCCCCC(=O)NC(C(=O)O)CSSCC(N)(C(=O)O).[K+] | 0.001624 | 0.5483 | 0.00089 | ID - molecular weight and molecular fragments |
Potassium Lauroyl lysine | CCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN.[K+] | 0.004359 | 3.2269 | 0.014065 | ID - molecular weight and molecular fragments |
Potassium Lauroyl methionine | CCCCCCCCCCCC(=O)NC(C(=O)O)CCSC.[K+] | 0.001196 | 3.8275 | 0.004577 | ID - molecular weight and molecular fragments |
Potassium Lauroyl tyrosine | CCCCCCCCCCCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O.[K+] | 0.004476 | 1.8675 | 0.008358 | ID - molecular weight and molecular fragments |
1.0000000 | 0.785308 |
ID - In Domain, OD- Out Domain
Kow | |||
Log Kow(version 1.68 estimate): 1.17 | |||
Domain evaluation | |||
SMILES : CCCCCCCCCCCC(=O)N1CCCC1C(=O)OK | |||
CHEM : | |||
MOL FOR: C17 H30 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 335.53 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 13 | -CH2- [aliphatic carbon] | 0.4911 | 6.3843 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 1.1656 | |||
Log Kow(version 1.68 estimate): 0.16 | |||
SMILES : CCCCCCCCCCCC(=O)NCC(=O)OK | |||
CHEM : | |||
MOL FOR: C14 H26 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 295.47 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | ID | 18 | 28 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 0.1581 | |||
Log Kow(version 1.68 estimate): 1.98 | |||
SMILES : CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)OK | |||
CHEM : | |||
MOL FOR: C18 H34 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 351.57 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | ID | 18 | 28 |
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 1.9755 | |||
Log Kow(version 1.68 estimate): -0.89 | |||
SMILES : CCCCCCCCCCCC(=O)NC(CO)C(=O)OK | |||
CHEM : | |||
MOL FOR: C15 H28 N1 O4 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 325.49 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = -0.8891 | |||
Log Kow(version 1.68 estimate): 0.32 | |||
SMILES : CCCCCCCCCCCC(=O)NC(CCC(=O)(O))C(=O)OK | |||
CHEM : | |||
MOL FOR: C17 H30 N1 O5 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 367.53 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895 | ID | 3 | 3 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 0.3211 | |||
Log Kow(version 1.68 estimate): -0.44 | |||
SMILES : CCCCCCCCCCCC(=O)NC(CCCNC(N)=N)C(=O)OK | |||
CHEM : | |||
MOL FOR: C18 H35 N4 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 394.60 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 13 | -CH2- [aliphatic carbon] | 0.4911 | 6.3843 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 | ID | 3 | 11 |
Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148 | ID | 2 | 4 |
Frag | 2 | -NH- [aliphatic attach] |-1.4962 | -2.9924 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Frag | 1 | -N=C [aliphatic attach] |-0.0010 | -0.0010 | ID | 2 | 3 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = -0.4380 | |||
Log Kow(version 1.68 estimate): 1.48 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(C)C)C(=O)OK | |||
CHEM : | |||
MOL FOR: C17 H32 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 337.55 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | ID | 18 | 28 |
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 1.4844 | |||
Log Kow(version 1.68 estimate): 1.98 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(C)CC)C(=O)OK | |||
CHEM : | |||
MOL FOR: C18 H34 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 351.57 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | ID | 18 | 28 |
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 1.9755 | |||
Log Kow(version 1.68 estimate): 0.58 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C)C(=O)OK | |||
CHEM : | |||
MOL FOR: C15 H28 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 309.49 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | ID | 13 | 20 |
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 0.5757 | |||
Log Kow(version 1.68 estimate): 2.28 | |||
SMILES : CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)OK | |||
CHEM : | |||
MOL FOR: C21 H32 N1 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 385.59 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | ID | 24 | 30 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 2.2835 | |||
Log Kow(version 1.68 estimate): -0.47 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(C)O)C(=O)OK | |||
CHEM : | |||
MOL FOR: C16 H30 N1 O4 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 339.52 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | ID | 13 | 20 |
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | ID | 18 | 28 |
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 | ID | 16 | 23 |
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = -0.4715 | |||
Log Kow(version 1.68 estimate): 0.35 | |||
SMILES : CCCCCCCCCCCC(=O)NC(Cc1cncn1)C(=O)OK | |||
CHEM : | |||
MOL FOR: C18 H30 N3 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 375.56 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 3 | Aromatic Carbon | 0.2940 | 0.8820 | ID | 24 | 30 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Frag | 2 | Aromatic Nitrogen [5-member ring] |-0.5262 | -1.0524 | ID | 3 | 6 |
Factor| 1 | C(=O)-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))]|-3.5500 | -3.5500 | |||
Factor| 1 | -O-CO-C-N-CO- [no aromatic attach] cor. | 0.5000 | 0.5000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 0.3491 | |||
Log Kow(version 1.68 estimate): 1.84 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)C(C(=O)O)K | |||
CHEM : | |||
MOL FOR: C16 H28 N1 O5 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 353.50 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | ID | 18 | 28 |
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 2 | -COOH [acid, aliphatic attach] |-0.6895 | -1.3790 | ID | 3 | 3 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 3 | 6 |
Factor| 1 | Multi-aliphatic carboxylic acids |-0.5865 | -0.5865 | ID | 4 | 5 |
Factor| 1 | C-C(=O)N-C-COOH structure correction | 0.4193 | 0.4193 | ID | 2 | 1 |
Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000 | ID | 1 | 1 |
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
NOTE | | An estimated coefficient (**) used | | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 1.8441 | |||
Log Kow(version 1.68 estimate): 0.55 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)CSSCC(N)(C(=O)O)K | |||
CHEM : | |||
MOL FOR: C18 H33 N2 O5 S2 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 460.69 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 | ID | 3 | 11 |
Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148 | ID | 2 | 4 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 4 | 5 |
Frag | 2 | -COOH [acid, aliphatic attach] |-0.6895 | -1.3790 | ID | 3 | 3 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Frag | 1 | -SS- [disulfide] | 0.5497 | 0.5497 | ID | 1 | 1 |
Factor| 1 | Multi-aliphatic carboxylic acids |-0.5865 | -0.5865 | |||
Factor| 1 | Amino acid (alpha-position) correction |-2.0238 | -2.0238 | |||
Factor| 1 | C-C(=O)N-C-COOH structure correction | 0.4193 | 0.4193 | |||
Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
NOTE | | An estimated coefficient (**) used | | |||
NOTE | | Zwitterionic calculation made for all Amino Acids | | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 0.5483 | |||
Log Kow(version 1.68 estimate): 3.23 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)CCCCNK | |||
CHEM : | |||
MOL FOR: C18 H35 N2 O3 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 366.59 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 2 | -NH- [aliphatic attach] |-1.4962 | -2.9924 | ID | 3 | 11 |
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895 | ID | 6 | 9 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Factor| 1 | C-C(=O)N-C-COOH structure correction | 0.4193 | 0.4193 | |||
Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
NOTE | | An estimated coefficient (**) used | | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 3.2269 | |||
Log Kow(version 1.68 estimate): 3.83 | |||
SMILES : CCCCCCCCCCCC(=O)NC(C(=O)O)CCSCK | |||
CHEM : | |||
MOL FOR: C17 H32 N1 O3 S1 K1 | MW (Training set) | MW (Validation) | |
MOL WT : 369.61 | ID | 719.92 | 991.15 |
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
Frag | 13 | -CH2- [aliphatic carbon] | 0.4911 | 6.3843 | ID | 18 | 28 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | ID | 3 | 11 |
Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895 | ID | 6 | 9 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
Frag | 1 | -S- [aliphatic attach] |-0.4045 | -0.4045 | ID | 1 | 2 |
Factor| 1 | C-C(=O)N-C-COOH structure correction | 0.4193 | 0.4193 | |||
Factor| 1 | {Na,K,Li} [not oxy attach] **questionable!|-1.0000**| -1.0000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
NOTE | | An estimated coefficient (**) used | | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 3.8275 | |||
Log Kow(version 1.68 estimate): 1.87 | |||
SMILES : CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(O)=OK | |||
CHEM : | |||
MOL FOR: C21 H33 N1 O4 K1 | |||
MOL WT : 402.60 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | |||
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | |||
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | |||
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 | |||
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | |||
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 | |||
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | |||
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802 | |||
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | |||
Frag | 1 | Oxygen [aliphatic; not +2 valence; misc] |-0.8000**| -0.8000 | |||
Factor| 1 | misc-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |-2.7000**| -2.7000 | |||
Const | | Equation Constant | | 0.2290 | |||
-------+-----+--------------------------------------------+---------+-------- | |||
NOTE | | An estimated coefficient (**) used | | |||
-------+-----+--------------------------------------------+---------+-------- | |||
Log Kow = 1.8675 |
Description of key information
Partition coefficient of the test substance was estimated using the KOWWIN v1.68 program of EPISuite v4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.79
- at the temperature of:
- 25 °C
Additional information
Partition coefficient range: -0.89 to 3.83
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