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Physical & Chemical properties

Partition coefficient

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Reference
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 with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
Key result
Type:
log Pow
Partition coefficient:
ca. 4.71
Temp.:
25 °C
Remarks on result:
other: Weighted average partition coefficient estimation using KOWWIN v1.68

Full test results:

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) Log Kow Log Kow*xi Domain evaluation
C8 CCCCCCCCOP(O)(O)=O 0.284185615 2.72E+00 0.77 ID (Molecular weight and molecular fragments)
C10 CCCCCCCCCCOP(O)(O)=O 0.264393883 3.71E+00 0.98 ID (Molecular weight and molecular fragments)
C8-10 CCCCCCCCCCOP(O)(=O)OCCCCCCCC 0.377310163 7.20E+00 2.72 ID (Molecular weight and molecular fragments)
Decanol CCCCCCCCCCO 0.03345137 3.79E+00 0.13 ID (Molecular weight and molecular fragments)
Octanol CCCCCCCCO 0.040658968 2.81E+00 0.11 ID (Molecular weight and molecular fragments)
        4.71  

ID : In domain

Kow
       
                 Log Kow(version 1.68 estimate): 3.71      
       
SMILES : CCCCCCCCCCOP(O)(O)=O      
CHEM  :  Domain evaluation    
MOL FOR: C10 H23 O4 P1    MW (Training set) MW (Validation)
MOL WT : 238.27 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 | 9 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.4199 ID 18 28
 Frag | 1 | -O-P   [aliphatic attach]               |-0.0162 | -0.0162 ID 4 6
 Frag | 1 | O=P                                      |-2.4239 | -2.4239 ID 1 4
 Frag | 2 | -OH [phosphorus attach]                 | 0.4750 | 0.9500 ID 2 8
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  3.7061      
       
       
       
       
       
                 Log Kow(version 1.68 estimate): 7.20      
       
SMILES : CCCCCCCCCCOP(O)(=O)OCCCCCCCC      
CHEM  :       
MOL FOR: C18 H39 O4 P1    MW (Training set) MW (Validation)
MOL WT : 350.48 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 | 16 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.8576 ID 18 28
 Frag | 2 | -O-P   [aliphatic attach]               |-0.0162 | -0.0324 ID 4 6
 Frag | 1 | O=P                                      |-2.4239 | -2.4239 ID 1 4
 Frag | 1 | -OH [phosphorus attach]                 | 0.4750 | 0.4750 ID 2 8
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  7.1999      
       
       
       
       
                 Log Kow(version 1.68 estimate): -1.74      
       
SMILES : OP(=O)(O)OP(=O)(O)O      
CHEM  :       
MOL FOR: H4 O7 P2    MW (Training set) MW (Validation)
MOL WT : 177.98 ID 719.92 991.15
       
   *********************************************************************      
   * WARNING - The entered structure is an INORGANIC Compound.       *      
   *  Very few inorganic compounds were included in the training data *      
   *   set for the methodology utilized in this program. Therefore,  *      
   *   inorganic compounds are outside the estimation domain.        *      
   *********************************************************************      
       
-------+-----+--------------------------------------------+---------+--------      
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE       
-------+-----+--------------------------------------------+---------+--------   Training set Validation set
 Frag | 2 | O=P                                      |-2.4239 | -4.8478 ID 1 4
 Frag | 4 | -OH [phosphorus attach]                 | 0.4750 | 1.9000 ID 2 8
 Frag | 1 | P-O-P [oxygen, two phosphorus attach]   | 0.9800**| 0.9800      
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
 NOTE |    | An estimated coefficient (**) used                 |      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  = -1.7388      
       
       
       
       
       
                 Log Kow(version 1.68 estimate): 3.79      
       
Experimental Database Structure Match:      
 Name    : 1-DECANOL      
 CAS Num : 000112-30-1      
 Exp Log P: 4.57       
 Exp Ref : HANSCH,C ET AL. (1995)       
       
SMILES : CCCCCCCCCCO      
CHEM  :       
MOL FOR: C10 H22 O1    MW (Training set) MW (Validation)
MOL WT : 158.29 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 | 9 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.4199 ID 18 28
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086 ID 6 9
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  3.7876      
       
       
       
       
                 Log Kow(version 1.68 estimate): 2.81      
       
Experimental Database Structure Match:      
 Name    : 1-OCTANOL      
 CAS Num : 000111-87-5      
 Exp Log P: 3.00       
 Exp Ref : HANSCH,C ET AL. (1995)       
       
SMILES : CCCCCCCCO      
CHEM  :       
MOL FOR: C8 H18 O1    MW (Training set) MW (Validation)
MOL WT : 130.23 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 | 7 | -CH2-  [aliphatic carbon]               | 0.4911 | 3.4377 ID 18 28
 Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086 ID 6 9
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  2.8054      
       
       
       
       
                 Log Kow(version 1.68 estimate): 2.72      
       
SMILES : CCCCCCCCOP(O)(O)=O      
CHEM  :       
MOL FOR: C8 H19 O4 P1    MW (Training set) MW (Validation)
MOL WT : 210.21 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 | 7 | -CH2-  [aliphatic carbon]               | 0.4911 | 3.4377 ID 18 28
 Frag | 1 | -O-P   [aliphatic attach]               |-0.0162 | -0.0162 ID 4 6
 Frag | 1 | O=P                                      |-2.4239 | -2.4239 ID 1 4
 Frag | 2 | -OH [phosphorus attach]                 | 0.4750 | 0.9500 ID 2 8
 Const |    | Equation Constant                        |        | 0.2290      
-------+-----+--------------------------------------------+---------+--------      
                                                        Log Kow  =  2.7239      
Conclusions:
Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be 4.71.
Executive summary:

The partition coefficient value for the test substance, mono- and di- C8-10 PSE, were estimated using the KOWWIN v1.68 program of EPI Suite v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated log Kow of the constituents were found to range from 2.72 to 7.20 leading to a weighted average value of 4.71 (US EPA, 2018) indicating that the test substance is not very 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.

Description of key information

The 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):
4.71
at the temperature of:
25 °C

Additional information

Partition coefficient range of the test substance constituents: 2.72 to 7.20