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EC number: 800-940-9 | CAS number: 35836-72-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Koc value calculated by using a QSAR Method.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
See QMRF and QPRF in "Attached background material". - GLP compliance:
- no
- Type of method:
- other: QSAR
- Radiolabelling:
- no
- Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- KOCWIN v2.00, Molecular Connectivity Index
- Type:
- log Koc
- Value:
- 2.979 dimensionless
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- Key result
- Type:
- Koc
- Remarks:
- (L/kg)
- Value:
- 953.9 L/kg
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- Details on results (HPLC method):
- no data
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- Koc value of nopyl acetate (CAS 35836-72-7) is 953.9 L/kg. The substance is considered of low mobility in soil.
- Executive summary:
Koc value of nopyl acetate (CAS 35836 -72 -7) was assessed by using the KOCWIN v2.00 software. The results are the following:
MCI approach; log Koc = 2.9795 , Koc (L/kg) = 953.9
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- 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
- Remarks:
- Koc value calculated by using a QSAR Method.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
See QMRF and QPRF in "Attached background material". - GLP compliance:
- no
- Type of method:
- other: QSAR
- Radiolabelling:
- no
- Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- KOCWIN v2.00, using Log Kow
- Type:
- log Koc
- Value:
- 3.205 dimensionless
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (logKow = 4.24)
- Key result
- Type:
- Koc
- Remarks:
- (L/kg)
- Value:
- 1 602 L/kg
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (logKow = 4.24)
- Details on results (HPLC method):
- no data
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- Koc value of nopyl acetate (CAS 35836-72-7) is 1602 L/kg. The substance is considered not mobile in soil.
- Executive summary:
Koc value of nopyl acetate (CAS 35836 -72 -7) was assessed by using the KOCWIN v2.00 software. The results are the following:
Kow approach; log Koc = 3.2048, Koc (L/kg) = 1602
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- Reliability:
- 4 (not assignable)
- 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
- Remarks:
- Koc value calculated by using a QSAR Method without QMRF developped.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- calculations based on structure activity
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Radiolabelling:
- no
- Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- TGD, Part III
- Type:
- log Koc
- Value:
- 3.225 dimensionless
- Remarks on result:
- other: TGD 2003, Part III, Chapter 4, table 4, equation for non hydrophobic substances
- Key result
- Type:
- Koc
- Remarks:
- (L/kg)
- Value:
- 1 678 L/kg
- Remarks on result:
- other: TGD 2003, Part III, Chapter 4, table 4, equation for non hydrophobic substances
- Details on results (HPLC method):
- no data
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- yes
- Conclusions:
- Koc value of nopyl acetate (CAS 35836-72-7) is 1678 L/kg. The substance is considered of low mobility in soil.
- Executive summary:
Koc value of nopyl acetate (CAS 35836 -72 -7) was assessed by the use of TGD Part III, Chapter 4, table 4, equation for non hydrophobic substances.
The results are the following:
TGD Part III, Chapter 4, table 4, equation for non hydrophobic substances: log Koc = 3.2248, Koc (L/kg) = 1678
Referenceopen allclose all
Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
Information for MCI and Kow approaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
The derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles:
1. a defined endpoint:
adsorption coefficient (Koc)
2. an unambiguous algorithm:
19 models have been developed for different chemical classes (see TGD part III - table 4 of the chapter 4).The chemical class “predominantly hydrophobics” is defined as compounds containing only carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic chemicals” being all chemicals that cannot be classified as predominantly hydrophobics. Fourteen class-specific QSAR models were produced for all nonhydrophobic classes of chemicals, in order to give more appropriate equations. The test substance is considered non hydrophobics. The corresponding equation is log Koc = 0.52*log Kow + 1.02
3. a defined domain of applicability:
The applicability domain of the sorption models developed by Sabljic and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of non hydrophobics.
4. appropriate measures of goodness-of-fit, robustness and predictivity:
for non hydrophobics: n (number of data) = 390; R² (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.
5. a mechanistic interpretation, if possible:
no data
Description of key information
The adsorption coefficient (log Koc) was estimated by three QSAR models:
- KOCWIN v2.00 in EPI Suite (v4.0) - MCI method using log Kow
- KOCWIN v2.00 in EPI Suite (v4.0) - log Kow method
- A model described in Technical Guidance on Risk Assessment (European Chemicals Bureau, 2003) - Part III, Chapter 4, table 4, equation for non hydrophobic substances
The estimated Koc of nopyl acetate (CAS 35836-72-7) is 1369 L/kg (geometric mean of three QSAR models: 953.9 L/kg, 1602 L/kg and 1678 L/kg). The corresponding estimate log Koc is 3.136 (geometric mean of three QSAR models: 2.9795, 3.2048 and 3.2248)
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 369
Additional information
ECHA Guidance (chapter R.7.a, paragraph R.7.1.15) recommends to calculate the Koc endpoint value as the geometric mean of results obtained by means of QSAR models.
This geometric mean value is considered as the endpoint defining the substance potential for adsorption and can be used as input parameter for environmental risk assessment.
[LogKoc: 3.136]
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