3-butoxypropylamine

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Specific details on test material used for the study:

Information as provided by the Sponsor.
Identification: BOPA
CAS Number: 16499-88-0
Chemical Name: 3-Butoxypropylamine
Physical State/Appearance: Clear colorless liquid
Batch: PFW160573
Purity: 99.39%
Molecular Weight: 131 g/mol
Expiry Date: 26 September 2018
Storage Conditions: Room temperature, in the dark

Conclusions:

No determination of the adsorption coefficient was possible by the HPLC estimation method, Method C19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Meth od 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001. This was since the method was invalid for the test item.

Executive summary:

Adsorption Coefficient. Testing was not carried out using Method C.19 Adsorption Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001,as they were considered not applicabledue to the following reason:

·        An assessment of the test item indicated that it would be ionized across the environmentally relevant pH range (pH 5 to 7). Therefore, it is anticipated that adsorption to the organic carbon content of soils and sediments would not be the dominant mechanism controlling the mobility of the test item in the environment. Adsorption of cationic species occurs primarily by an ion-exchange mechanism and depends on the cation-exchange capacity of thesoilsas well as a variety of other parameters (Boethling, R. S.1994. Environmental aspects of cationic surfactants.InJ. Cross and E. J. and Singer (ed.), Cationic Surfactants: Analytical and Biological Evaluation, vol. 53. Marcel Dekker, Inc., New York, USA.). Consequently, the true adsorption coefficient of the test item wouldbe significantly higher than aK_ocvalue determined by themethods C.19 andOECD 121or via any computer-based K_ocestimation software.

Reference 2

Endpoint:

adsorption / desorption

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2007

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:

1. SOFTWARE: EPISUITE 4.11

2. MODEL (incl. version number): KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Where applicable, the following conditions were entered into the methods.
Molecular formula: C7 H17 N1 O1
SMILES Notation: CCCCOCCCN

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
It was not possible to determine the Koc experimentally. The Koc was estimated by using quantitative structure-activity relationship (QSAR) methods.
Full details of the model can be find in the KOCWIN User's Guide, US Environmental Protection Agency. Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave, N.W. Washington DC, 20460-0001, USA.
http://epa.gov/oppt/exposure/pubs/episuite.htm

5. APPLICABILITY DOMAIN
The Koc was estimated using the EPI Suite v4.11 QSAR method.

6. ADEQUACY OF THE RESULT
Substance falls within the boundaries of the model.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W., P.H. Howard and R.S. Boethling.  1992.  Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.

Type:

Koc

Value:

24.75 L/kg

Remarks on result:

other: QSAR cal based on KOW method

Type:

Koc

Value:

65.55 L/kg

Remarks on result:

other: QSAR cal based on MCI method

Type:

log Koc

Value:

1.39 dimensionless

Remarks on result:

other: QSAR cal based on KOW method

Type:

log Koc

Value:

1.82 dimensionless

Remarks on result:

other: QSAR cal based on MCI method

Conclusions:

The Koc and log Koc values of the substance were calculated using KOCWIN v2.00. The log Koc was 1.39 and 1.82, the Koc was determined to be 24.75 and 65.55 based on the Kow method and MCI method, respectively.

Reference 3

Endpoint:

adsorption / desorption: screening

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

supporting study

Study period:

2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Principles of method if other than guideline:

The Koc of the substance was calculated based on the approach presented in Franco and Trapp (2008), where regressions were developed to predict separately the Koc for the neutral and ionic molecule species of organic electrolytes from their log Kow and pKa values.

GLP compliance:

no

Type of method:

other: calculation according to Franco and Trapp (2008)

Computational methods:

The following equation for bases was applied to the substance:

log Koc = log [Fn * 10^(0.37 * log Pn + 1.70) + FIon * 10^(pKa^0.65 * f^0.14)]

where:

Fn = 1 / (1 + 10^(a * (pH - pKa)))
FIon = 1 - Fn
f = Kow / (Kow + 1)

The following input values were used:
a = -1 for bases
pH = 4.5
Pn = Pow value of the test item, as determined by Dekra (2014), was 11.22 at 20°C (log Pow = 1.05)
pKa = predicted dissociation constants for the test item, as determined by Dekra (2014), was 10.25 at 20°C

Adsorption coefficients were determined for the range of predicted pKa values, resulting in the following log Koc and Koc values: log Koc = 2.37 or Koc = 236.55

Type:

Koc

Value:

236.55 L/kg

Conclusions:

The adsorption coefficient of the substance was estimated based on the approach developed by Franco and Trapp (2008). A Koc value of 236.55 L/kg was calculated based on the pKa values of 10.25.

Description of key information

The Koc and log Koc values of the substance were calculated using KOCWIN v2.00. The log Koc was 1.39 and 1.82, the Koc was determined to be 24.75 L/kg and 65.55 L/kg based on the Kow method and MCI method, respectively.

An assessment of the test item indicated that it would be ionized across the environmentally relevant pH range (pH 5 to 7).  Therefore, it is anticipated that adsorption to the organic carbon content of soils and sediments would not be the dominant mechanism controlling the mobility of the test item in the environment.  Adsorption of cationic species occurs primarily by an ion-exchange mechanism and depends on the cation-exchange capacity of the soils as well as a variety of other parameters (Boethling, R. S. 1994. Environmental aspects of cationic surfactants. In J. Cross and E. J. and Singer (ed.), Cationic Surfactants: Analytical and Biological Evaluation, vol. 53. Marcel Dekker, Inc., New York, USA.).  Consequently, the true adsorption coefficient of the test item would be significantly higher than a Koc value determined by the methods C.19 and OECD 121 or via any computer-based Koc estimation software.

In order to account for the specific ion-exchange mechanism regulating the adsorption of cationic species to particulate matter, the adsorption of the substance was calculated based on the approach developed by Franco and Trapp (2008) for the estimation of soil-water partition coefficients for ionizable organic chemicals. In this approach, regressions were developed to predict separately the Koc for the neutral and ionic molecule species of organic electrolytes based on the substance's log Kow and pKa. A Koc value of 236.55 L/kg were calculated using a pKa value of 10.25.

The Koc calculated according to Franco & Trapp (236.55 L/kg) is used as the key value for chemical safety assessment.

Key value for chemical safety assessment

Koc at 20 °C:

236.55