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EC number: 947-907-6 | CAS number: -
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% quaternised amino acids/peptides and 65-75% water, <10% mineral salts and <2% free amino acids, the partition coefficient values were estimated only for the quaternised amino acids/peptides constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids/peptide constituents.
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -1.45
- 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 -1.45.
- Executive summary:
The partition coefficient value for the test substance were estimated using the KOWWIN v1.68 program (EPI Suite v4.11). Since the test substance is a UVCB constituting about 20-30% quaternised amino acids/peptides and 65-75% water, <10% mineral salts and <2% free amino acids, the partition coefficient values were estimated only for the quaternised amino acids/peptides constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids/peptide constituents. SMILES was used as the input parameter. The estimated partition coefficient of the relevant constituents ranged from -1.57 to -1.28 leading to weighted average partition coefficient value of the test substance to be -1.45 (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 of the applicability domain.
Reference
Full test results:
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Log Kow | Log Kow * xi | Domain evaluation |
| Glutamic acid and C12 alkyl chain | [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCC(O)=O)C(O)=O | 0.303426 | -1.2849 | -0.3898725 | ID - molecular weight and molecular fragments |
| Arginine and C12 alkyl chain | [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCCNC(N)=N)C(O)=O | 0.286319 | -1.4575 | -0.4173104 | ID - molecular weight and molecular fragments |
| C12 alkyl chain and the dipeptide arginine/glutamic acid | [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(O)=O | 0.410254 | -1.5655 | -0.6422532 | ID - molecular weight and molecular fragments |
| 1.0000000 | -1.45 |
ID - In Domain, OD- Out Domain
| Kow | |||
| Log Kow(version 1.68 estimate): -1.28 | |||
| SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCC(=O)(O))C(=O)(O) | |||
| CHEM : | |||
| MOL FOR: C22 H45 CL1 N2 O5 | MW (Training set) | MW (Validation) | |
| MOL WT : 453.07 | 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 | 15 | -CH2- [aliphatic carbon] | 0.4911 | 7.3665 | 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 | 2 | -COOH [acid, aliphatic attach] |-0.6895 | -1.3790 | ID | 3 | 3 |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000 | ID | 1 | 1 |
| Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001 | ID | 1 | 2 |
| Factor| 1 | Multi-aliphatic carboxylic acids |-0.5865 | -0.5865 | |||
| Factor| 1 | Amino acid (alpha-position) correction |-2.0238 | -2.0238 | |||
| Factor| 1 | Alcohol - amino acid correction | 0.9989 | 0.9989 | |||
| Factor| 1 | Reaction: nitrogen[+5] / polar group | 1.2500 | 1.2500 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| NOTE | | Zwitterionic calculation made for all Amino Acids | | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = -1.2849 | |||
| Log Kow(version 1.68 estimate): -1.46 | |||
| SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)(O) | |||
| CHEM : | MW (Training set) | MW (Validation) | |
| MOL FOR: C23 H50 CL1 N5 O3 | ID | 719.92 | 991.15 |
| MOL WT : 480.14 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
| Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576 | ID | 18 | 28 |
| Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 | ID | 16 | 23 |
| Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 | ID | 3 | 11 |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
| 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 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895 | ID | 3 | 3 |
| Frag | 1 | -N=C [aliphatic attach] |-0.0010 | -0.0010 | ID | 2 | 3 |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000 | ID | 1 | 1 |
| Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001 | ID | 1 | 2 |
| Factor| 1 | Amino acid (alpha-position) correction |-2.0238 | -2.0238 | |||
| Factor| 1 | Alcohol - amino acid correction | 0.9989 | 0.9989 | |||
| Factor| 1 | Reaction: nitrogen[+5] / polar group | 1.2500 | 1.2500 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| NOTE | | Zwitterionic calculation made for all Amino Acids | | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = -1.4575 | |||
| Log Kow(version 1.68 estimate): -1.57 | |||
| SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(=O)(O))C(=O)(O | |||
| ) | |||
| CHEM : | |||
| MOL FOR: C28 H57 CL1 N6 O6 | MW (Training set) | MW (Validation) | |
| MOL WT : 609.26 | 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 | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398 | ID | 18 | 28 |
| Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842 | ID | 16 | 23 |
| Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 | ID | 3 | 11 |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
| Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148 | ID | 2 | 4 |
| Frag | 3 | -NH- [aliphatic attach] |-1.4962 | -4.4886 | ID | 4 | 4 |
| 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 | 3 |
| Frag | 1 | -N=C [aliphatic attach] |-0.0010 | -0.0010 | ID | 2 | 3 |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000 | ID | 1 | 1 |
| Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001 | ID | 1 | 2 |
| Factor| 1 | Multi-aliphatic carboxylic acids |-0.5865 | -0.5865 | |||
| Factor| 1 | C-C(=O)N-C-COOH structure correction | 0.4193 | 0.4193 | |||
| Factor| 1 | N-CO-C-N< [C or H attach] correction | 0.4000 | 0.4000 | |||
| Factor| 1 | Reaction: nitrogen[+5] / polar group | 1.2500 | 1.2500 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| NOTE | | Possible Zwitterion .... Neutral Calculation Made | | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = -1.5655 | |||
Description of key information
Partition coefficient of the test substance was determined for the major and relevant constituents using the KOWWIN v1.68 program of EPISuite v4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.45
- at the temperature of:
- 25 °C
Additional information
Partition coefficient range: -1.57 to -1.28
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