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# -*- coding: utf-8 -*- Copyright (C) 2016, Caleb Bell <Caleb.Andrew.Bell@gmail.com>
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.'''
'ODP_data', 'logP_methods', 'CRClogPDict', 'SyrresDict2']
### Global Warming Potentials
'Official Global Warming Potentials.csv'), sep='\t', index_col=0)
r'''This function handles the retrieval of a chemical's Global Warming Potential, relative to CO2. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available.
Returns the GWP for the 100yr outlook by default.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- GWP : float Global warming potential, [(impact/mass chemical)/(impact/mass CO2)] methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain GWP with the given inputs
Other Parameters ---------------- Method : string, optional The method name to use. Accepted methods are IPCC (2007) 100yr', 'IPCC (2007) 100yr-SAR', 'IPCC (2007) 20yr', and 'IPCC (2007) 500yr'. All valid values are also held in the list GWP_methods. AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain the GWP for the desired chemical, and will return methods instead of the GWP
Notes ----- All data is from [1]_, the official source. Several chemicals are available in [1]_ are not included here as they do not have a CAS. Methods are 'IPCC (2007) 100yr', 'IPCC (2007) 100yr-SAR', 'IPCC (2007) 20yr', and 'IPCC (2007) 500yr'.
Examples -------- Methane, 100-yr outlook
>>> GWP(CASRN='74-82-8') 25.0
References ---------- .. [1] IPCC. "2.10.2 Direct Global Warming Potentials - AR4 WGI Chapter 2: Changes in Atmospheric Constituents and in Radiative Forcing." 2007. https://www.ipcc.ch/publications_and_data/ar4/wg1/en/ch2s2-10-2.html. ''' def list_methods(): methods = [] if CASRN in GWP_data.index: methods.append(IPCC100) if not pd.isnull(GWP_data.at[CASRN, 'SAR 100yr']): methods.append(IPCC100SAR) methods.append(IPCC20) methods.append(IPCC500) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == IPCC100: _GWP = float(GWP_data.at[CASRN, '100yr GWP']) elif Method == IPCC100SAR: _GWP = float(GWP_data.at[CASRN, 'SAR 100yr']) elif Method == IPCC20: _GWP = float(GWP_data.at[CASRN, '20yr GWP']) elif Method == IPCC500: _GWP = float(GWP_data.at[CASRN, '500yr GWP']) elif Method == NONE: _GWP = None else: raise Exception('Failure in in function') return _GWP
### Ozone Depletion Potentials
'Ozone Depletion Potentials.csv'), sep='\t', index_col=0)
r'''This function handles the retrieval of a chemical's Ozone Depletion Potential, relative to CFC-11 (trichlorofluoromethane). Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available.
Returns the ODP of a chemical according to [2]_ when a method is not specified. If a range is provided in [2]_, the highest value is returned.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- ODP : float or str Ozone Depletion potential, [(impact/mass chemical)/(impact/mass CFC-11)]; if method selected has `string` in it, this will be returned as a string regardless of if a range is given or a number methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain ODP with the given inputs
Other Parameters ---------------- Method : string, optional The method name to use. Accepted methods are 'ODP2 Max', 'ODP2 Min', 'ODP2 string', 'ODP2 logarithmic average', and methods for older values are 'ODP1 Max', 'ODP1 Min', 'ODP1 string', and 'ODP1 logarithmic average'. All valid values are also held in the list ODP_methods. Method : string, optional A string for the method name to use, as defined by constants in ODP_methods AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain the ODP for the desired chemical, and will return methods instead of the ODP
Notes ----- Values are tabulated only for a small number of halogenated hydrocarbons, responsible for the largest impact. The original values of ODP as defined in the Montreal Protocol are also available, as methods with the `ODP1` prefix.
All values are somewhat emperical, as actual reaction rates of chemicals with ozone depend on temperature which depends on latitude, longitude, time of day, weather, and the concentrations of other pollutants.
All data is from [1]_. Several mixtures listed in [1]_ are not included here as they are not pure species. Methods for values in [2]_ are 'ODP2 Max', 'ODP2 Min', 'ODP2 string', 'ODP2 logarithmic average', and methods for older values are 'ODP1 Max', 'ODP1 Min', 'ODP1 string', and 'ODP1 logarithmic average'.
Examples -------- Dichlorotetrafluoroethane, according to [2]_.
>>> ODP(CASRN='76-14-2') 0.58
References ---------- .. [1] US EPA, OAR. "Ozone-Depleting Substances." Accessed April 26, 2016. https://www.epa.gov/ozone-layer-protection/ozone-depleting-substances. .. [2] WMO (World Meteorological Organization), 2011: Scientific Assessment of Ozone Depletion: 2010. Global Ozone Research and Monitoring Project-Report No. 52, Geneva, Switzerland, 516 p. https://www.wmo.int/pages/prog/arep/gaw/ozone_2010/documents/Ozone-Assessment-2010-complete.pdf ''' def list_methods(): methods = [] if CASRN in ODP_data.index: if not pd.isnull(ODP_data.at[CASRN, 'ODP2 Max']): methods.append(ODP2MAX) if not pd.isnull(ODP_data.at[CASRN, 'ODP1 Max']): methods.append(ODP1MAX) if not pd.isnull(ODP_data.at[CASRN, 'ODP2 Design']): methods.append(ODP2LOG) if not pd.isnull(ODP_data.at[CASRN, 'ODP1 Design']): methods.append(ODP1LOG) if not pd.isnull(ODP_data.at[CASRN, 'ODP2 Min']): methods.append(ODP2MIN) if not pd.isnull(ODP_data.at[CASRN, 'ODP1 Min']): methods.append(ODP1MIN) if not pd.isnull(ODP_data.at[CASRN, 'ODP2']): methods.append(ODP2STR) if not pd.isnull(ODP_data.at[CASRN, 'ODP1']): methods.append(ODP1STR) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == ODP2MAX: _ODP = float(ODP_data.at[CASRN, 'ODP2 Max']) elif Method == ODP1MAX: _ODP = float(ODP_data.at[CASRN, 'ODP1 Max']) elif Method == ODP2MIN: _ODP = float(ODP_data.at[CASRN, 'ODP2 Min']) elif Method == ODP1MIN: _ODP = float(ODP_data.at[CASRN, 'ODP1 Min']) elif Method == ODP2LOG: _ODP = float(ODP_data.at[CASRN, 'ODP2 Design']) elif Method == ODP1LOG: _ODP = float(ODP_data.at[CASRN, 'ODP1 Design']) elif Method == ODP2STR: _ODP = str(ODP_data.at[CASRN, 'ODP2']) elif Method == ODP1STR: _ODP = str(ODP_data.at[CASRN, 'ODP1']) elif Method == NONE: _ODP = None else: raise Exception('Failure in in function') return _ODP
### log P
'CRC logP table.csv'), sep='\t', index_col=0)
'Syrres logP data.csv.gz'), sep='\t', index_col=0, compression='gzip')
r'''This function handles the retrieval of a chemical's octanol-water partition coefficient. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available.
Parameters ---------- CASRN : string CASRN [-]
Returns ------- logP : float Octanol-water partition coefficient, [-] methods : list, only returned if AvailableMethods == True List of methods which can be used to obtain logP with the given inputs
Other Parameters ---------------- Method : string, optional The method name to use. Accepted methods are 'SYRRES', or 'CRC', All valid values are also held in the list logP_methods. AvailableMethods : bool, optional If True, function will determine which methods can be used to obtain the logP for the desired chemical, and will return methods instead of the logP
Notes ----- .. math:: \log P_{ oct/wat} = \log\left(\frac{\left[{solute} \right]_{ octanol}^{un-ionized}}{\left[{solute} \right]_{ water}^{ un-ionized}}\right)
Examples -------- >>> logP('67-56-1') -0.74
References ---------- .. [1] Syrres. 2006. KOWWIN Data, SrcKowData2.zip. http://esc.syrres.com/interkow/Download/SrcKowData2.zip .. [2] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014. ''' def list_methods(): methods = [] if CASRN in CRClogPDict.index: methods.append(CRC) if CASRN in SyrresDict2.index: methods.append(SYRRES) methods.append(NONE) return methods if AvailableMethods: return list_methods() if not Method: Method = list_methods()[0]
if Method == CRC: _logP = float(CRClogPDict.at[CASRN, 'logP']) elif Method == SYRRES: _logP = float(SyrresDict2.at[CASRN, 'logP']) elif Method == NONE: _logP = None else: raise Exception('Failure in in function') return _logP |