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Physical & Chemical properties

Partition coefficient

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Administrative data

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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:
accepted calculation method
Justification for type of information:
1. SOFTWARE: QSAR Toolbox

2. MODEL (incl. version number): KOWWIN Program (v1.68)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL;
SMILES : N(C(=O)C(O)C(O)C(O)C(O)CO)CCCO
CHEM : D-GLUCONAMIDE, N-(3-HYDROXYPROPYL) - CAS# 190445-18-2
MOL FOR: C9 H19 N1 O7
MOL WT : 253.25

SMILES : HN(H)(H)(OC(=O)C(O)C(O)C(O)C(O)CO)CCCO
CHEM : PROPANOL AMMONIUM SALT OF GLUCONATE
MOL FOR: C9 H21 N1 O8
MOL WT : 271.27

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Log Kow
Principles of method if other than guideline:
KOWWIN Program (v1.68)
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Not applicable - calculation
Type:
log Pow
Partition coefficient:
-3.44
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested
Remarks:
D-GLUCONAMIDE, N-(3-HYDROXYPROPYL) - CAS# 190445-18-2
Type:
log Pow
Partition coefficient:
-4.99
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested
Remarks:
PROPANOL AMMONIUM SALT OF GLUCONATE
Details on results:
KOWWIN Program (v1.68) Results:
===============================

Log Kow(version 1.68 estimate): -3.44

SMILES : N(C(=O)C(O)C(O)C(O)C(O)CO)CCCO
CHEM : D-GLUCONAMIDE, N-(3-HYDROXYPROPYL) - CAS# 190445-18-2
MOL FOR: C9 H19 N1 O7
MOL WT : 253.25
---------------------------------------------------------------------------------------------------------------------------------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
---------------------------------------------------------------------------------------------------------------------------------
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 4 | -CH [aliphatic carbon] | 0.3614 | 1.4456
Frag | 6 | -OH [hydroxy, aliphatic attach] |-1.4086 | -8.4516
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor | 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor | 3 | HO-CH-C(-OH)-CH-OH structure correction | 0.5944 | 1.7832
Factor | 1 | HO-C-C(-OH)-C(=O)- structure correction | 1.2000 | 1.2000
Const | | Equation Constant | | 0.2290
---------------------------------------------------------------------------------------------------------------------------------
Log Kow = -3.4428


KOWWIN Program (v1.68) Results:
===============================

Log Kow(version 1.68 estimate): -4.99

SMILES : HN(H)(H)(OC(=O)C(O)C(O)C(O)C(O)CO)CCCO
CHEM : PROPANOL AMMONIUM SALT OF GLUCONATE
MOL FOR: C9 H21 N1 O8
MOL WT : 271.27
---------------------------------------------------------------------------------------------------------------------------------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
---------------------------------------------------------------------------------------------------------------------------------
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 4 | -CH [aliphatic carbon] | 0.3614 | 1.4456
Frag | 6 | -OH [hydroxy, aliphatic attach] |-1.4086 | -8.4516
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -O-N [oxygen, nitrogen attach] | 0.2352 | 0.2352
Frag | 1 | >N< [+5 valence; single bonds; H attach] |-4.6000 | -4.6000
Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 1.7500**| 1.7500
Factor | 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor | 3 | HO-CH-C(-OH)-CH-OH structure correction | 0.5944 | 1.7832
Factor | 1 | HO-C-C(-OH)-C(=O)- structure correction | 1.2000 | 1.2000
Const | | Equation Constant | | 0.2290
---------------------------------------------------------------------------------------------------------------------------------
NOTE | | An estimated coefficient (**) used |
---------------------------------------------------------------------------------------------------------------------------------
Log Kow = -4.9883


Description of key information

The log Kow estimated using KOWWIN Program (v1.68) is -3.44 for D-Gluconamide, N-(3-Hydroxypropyl) and -4.99 for Propanol Ammonium Salt of Gluconate. The key value is thus set at < -3.0.

Key value for chemical safety assessment

Log Kow (Log Pow):
-3
at the temperature of:
25 °C

Additional information