PETROTOX

Concawe has developed PetroTox to perform aquatic hazard assessment of petroleum substances (PS) based on substance composition.

Petroleum hydrocarbons are complex mixtures whose apparent toxicity varies with substance composition. This model calculates the solubility of a petroleum product based on the composition and then applies the Target Lipid Model (TLM) (McGrath and Di Toro 2009) for acute and chronic endpoints and toxic unit theory of additivity to calculate the toxicity or environmental risk limits of these mixtures. PetroTox uses a three-phase (petroleum product, water, air) oil solubility calculation (McGrath et al. 2004) that is coupled with a database of physical and chemical properties of typical petroleum hydrocarbons, to calculate the distribution of petroleum hydrocarbons among the exposure water, headspace and free product phases. The properties database was developed by Concawe and contains physical-chemical properties such as boiling point, sub-cooled (e.g., liquid) solubility and octanol-water partition coefficients (Kow) for 1512 hydrocarbons that are likely to be found in petroleum products.

PetroTox can be used to analyse experimental dose response data using toxic units, or to calculate LL50s from product composition data. Petrotox was designed to model laboratory toxicity tests based on multiple loadings consistent with classification and labeling requirements (e.g., lethal loading). This approach allows direct comparisons between substances with different compositions on the basis of loading-based endpoints (e.g., LL50) or TUs.

The previously Excel-based PetroTox tool developed by HydroQual, Inc. and HDR Engineering, Inc., has been translated by Penman Consulting, Ltd., into 2 KNIME workflows for the purposes of increased user friendliness and transparency. KNIME, the Konstanz Information Miner, is an open source data analytics, reporting and integration platform which provides a more visual, traceable, and extendable environment for the implementation of both models. All data processed by KNIME is visible at every step of the calculations, which allows for: (1) analysis of intermediary data, (2) flexible support of experimental datasets (solubility and toxicity), (3) increased transparency for communicating results to stakeholders, and (4) easier debugging. The use of KNIME also overcomes some IT limitations from the previous model implementation in Excel. The PetroTox KNIME has two workflows based on the resolution of the required compositional input data. In the low-resolution workflow, the mass distribution of two general chemical classes (aliphatic and aromatic) is entered for user-defined boiling point intervals. This format mirrors the information given from simpler hydrocarbon block analyses, such as information derived from single dimension GC-FID analysis following analytical separation of aliphatic and aromatic fractions. In the high-resolution approach, the mass distribution per carbon number for up to 16 chemical classes can be entered: n-paraffins, iso-paraffins, n-substituted cyclohexanes, n-substituted cyclopentanes, other mono-naphthenics, di-naphthenics, poly-naphthenics, n-olefins, iso-olefins, sulphur-bearing aliphatics, mono-aromatics, naphthenic mono-aromatics, di-aromatics, naphthenic di-aromatics, poly-aromatics and sulphur-bearing aromatics. This format is generally based on the information derived from highly detailed GCxGC-FID that provides mass distribution information for the 16 chemical classes over discrete carbon number (C#) intervals. In practice, multiple analytical methods can be used to establish the compositional input, but it is necessary to complete the mass balance (e.g., 100%) in the input sheet for the model to property execute.

The PetroTox version 4.00 KNIME workflows, KNIME preferences, Excel input templates, manual, user agreement disclaimer and release notes can be downloaded as .zip archive here.

The latest KNIME Analytics Platform installer version can be downloaded free-of-charge from the KNIME webpage here.

Note! Given that PETROTOX files are regularly updated please download the latest version of PETROTOX each time you use the tool.

Disclaimer of Warranties and Liabilities

PetroTox User Agreement and Disclaimer

This disclaimer is issued in regard to the tool referred to as PetroTox. PetroTox was developed by HydroQual for Concawe.

The PetroTox is being made available without charge or restriction subject to the following:

No recipient of PetroTox shall: (i) copyright or patent it in any form; (ii) redistribute it to others without HydroQual’s and Concawe’s prior written authorization; (iii) make a monetary charge for it. (iv) violate or participate in the violation of the laws or regulations of the United States or other governments, foreign or domestic, in regard to its use or distribution

To the extent not contrary to law, HydroQual, Inc., Concawe, its members, subsidiaries and affiliates shall not accept any liability for the PetroTox or its use. HydroQual, Inc., Concawe, its members, subsidiaries and affiliates, shall not, in connection with PetroTox, be liable for, including without limitation, the following: (i) damage to, or loss of, property; (ii) infringement of intellectual property rights; (iii) loss of, reduction in or interruption of business; (iv) loss of, or failure to achieve, revenue or profit; (v) increased costs of operation; (vi) loss of materials or information; (vii) computer failure or malfunction;  (viii) special, direct, indirect, incidental, punitive or consequential damages or (ix) any use of the PetroTox. The preceding disclaimer shall apply whether or not liability results, or is claimed to result, from negligence or other circumstances.

Concawe and HydroQual, Inc.,do not represent or warrant that PetroTox is free from defect or deficiency. Recipient shall be solely responsible for correction of defects or deficiencies, if any. There are no warranties, express or implied, including, without limitation, warranties of merchantability or suitability for a purpose.

Each recipient shall indemnify and defend HydroQual, Inc. and Concawe against claims, liabilities, actions, costs and expenses, which may result from recipient’s violation of the provisions of this disclaimer.

Given that PetroTox files are regularly updated please download the latest version of PetroTox each time you use the tool.