Chemical Properties API Reference¶

`pycomptox.chemical.property.ChemicalProperties` ¶

Bases: CachedAPIClient

Client for accessing chemical property data from EPA CompTox Dashboard.

This class provides methods for retrieving: - Property summaries (physchem and fate) - Predicted properties from QSAR models - Experimental property measurements - Environmental fate and transport data

Parameters:

Name	Type	Description	Default
`api_key`	`str`	CompTox API key. If not provided, will attempt to load from saved configuration or COMPTOX_API_KEY environment variable.	`None`
`base_url`	`str`	Base URL for the CompTox API. Defaults to EPA's endpoint.	`'https://comptox.epa.gov/ctx-api'`
`time_delay_between_calls`	`float, **kwargs`	Delay in seconds between API calls for rate limiting. Default is 0.0 (no delay).	`0.0`

Example

from pycomptox import ChemicalProperties props = ChemicalProperties()

Get property summary for Bisphenol A¶

summary = props.get_property_summary_by_dtxsid("DTXSID7020182")

Get experimental properties¶

exp_props = props.get_experimental_properties_by_dtxsid("DTXSID7020182")

Source code in src/pycomptox/chemical/property.py

class ChemicalProperties(CachedAPIClient):
    """
    Client for accessing chemical property data from EPA CompTox Dashboard.

    This class provides methods for retrieving:
    - Property summaries (physchem and fate)
    - Predicted properties from QSAR models
    - Experimental property measurements
    - Environmental fate and transport data

    Args:
        api_key (str, optional): CompTox API key. If not provided, will attempt
            to load from saved configuration or COMPTOX_API_KEY environment variable.
        base_url (str): Base URL for the CompTox API. Defaults to EPA's endpoint.
        time_delay_between_calls (float, **kwargs): Delay in seconds between API calls for
            rate limiting. Default is 0.0 (no delay).

    Example:
        >>> from pycomptox import ChemicalProperties
        >>> props = ChemicalProperties()
        >>> 
        >>> # Get property summary for Bisphenol A
        >>> summary = props.get_property_summary_by_dtxsid("DTXSID7020182")
        >>> 
        >>> # Get experimental properties
        >>> exp_props = props.get_experimental_properties_by_dtxsid("DTXSID7020182")
    """

    def __init__(
        self,
        api_key: Optional[str] = None,
        base_url: str = "https://comptox.epa.gov/ctx-api",
        time_delay_between_calls: float = 0.0,
        **kwargs
    ):
        """Initialize the ChemicalProperties client."""
        super().__init__(
            api_key=api_key,
            base_url=base_url,
            time_delay_between_calls=time_delay_between_calls,
            **kwargs
        )

    def get_property_summary_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get physicochemical property summary by DTXSID.

        Returns a summary of predicted and experimental property values including
        ranges, medians, and averages for various physicochemical properties.

        Args:
            dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

        Returns:
            List of dictionaries containing property summaries with fields:
                - propName: Property name
                - unit: Unit of measurement
                - predictedRange: Range of predicted values
                - predictedMedian: Median predicted value
                - predictedAverage: Average predicted value
                - experimentalRange: Range of experimental values
                - experimentalMedian: Median experimental value
                - experimentalAverage: Average experimental value

        Example:
            >>> props = ChemicalProperties()
            >>> summary = props.get_property_summary_by_dtxsid("DTXSID7020182")
            >>> for prop in summary:
            ...     print(f"{prop['propName']}: {prop.get('experimentalMedian', 'N/A')}")
        """
        endpoint = f"chemical/property/summary/search/by-dtxsid/{dtxsid}"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_summary_by_dtxsid_and_property(
        self, 
        dtxsid: str, 
        property_name: str
    , use_cache: Optional[bool] = None) -> Dict[str, Any]:
        """
        Get physicochemical property summary for a specific property and chemical.

        Args:
            dtxsid: DSSTox Substance Identifier
            property_name: Name of the property (e.g., "Boiling Point", "Melting Point")

        Returns:
            Dictionary containing summary for the specified property with fields:
                - propName: Property name
                - unit: Unit of measurement
                - predictedRange: Range of predicted values
                - predictedMedian: Median predicted value
                - predictedAverage: Average predicted value
                - experimentalRange: Range of experimental values
                - experimentalMedian: Median experimental value
                - experimentalAverage: Average experimental value

        Example:
            >>> props = ChemicalProperties()
            >>> bp_summary = props.get_summary_by_dtxsid_and_property(
            ...     "DTXSID7020182", 
            ...     "Boiling Point"
            ... )
            >>> print(f"Boiling Point: {bp_summary.get('experimentalMedian')} {bp_summary.get('unit')}")
        """
        endpoint = "chemical/property/summary/search/"
        params = {
            "dtxsid": dtxsid,
            "propName": property_name
        }
        return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

    def get_predicted_property_by_name_and_range(
        self, 
        property_name: str, 
        min_value: float, 
        max_value: float
    , use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get chemicals with predicted property values within a specified range.

        Search for chemicals where a specific predicted property falls within
        the given range. Useful for finding chemicals with desired characteristics.

        Args:
            property_name: Property identifier/name
            min_value: Minimum value of the range (inclusive)
            max_value: Maximum value of the range (inclusive)

        Returns:
            List of dictionaries containing predicted property data with fields:
                - id: Property record ID
                - dtxsid: DSSTox Substance Identifier
                - dtxcid: DSSTox Compound Identifier
                - smiles: SMILES notation
                - canonQsarSmiles: Canonical QSAR-ready SMILES
                - propName: Property name
                - propCategory: Property category
                - propDescription: Property description
                - modelName: Prediction model name
                - modelId: Model identifier
                - propValue: Predicted value
                - propUnit: Unit of measurement
                - propValueString: Value as string
                - adMethod: Applicability domain method
                - adConclusion: AD conclusion
                - hasQmrf: Has QMRF documentation
                - And more fields...

        Example:
            >>> props = ChemicalProperties()
            >>> # Find chemicals with log P between 2 and 4
            >>> results = props.get_predicted_property_by_name_and_range(
            ...     "Log P", 2.0, 4.0
            ... )
            >>> for chem in results[:5]:
            ...     print(f"{chem['dtxsid']}: {chem['propValue']}")
        """
        endpoint = f"chemical/property/predicted/search/by-range/{property_name}/{min_value}/{max_value}"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_predicted_properties_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get all predicted (QSAR) properties for a chemical by DTXSID.

        Returns all available predicted property values from various QSAR models
        for the specified chemical.

        Args:
            dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

        Returns:
            List of dictionaries containing predicted property data. Each entry includes:
                - dtxsid: DSSTox Substance Identifier
                - dtxcid: DSSTox Compound Identifier
                - propName: Property name
                - propValue: Predicted value
                - propUnit: Unit of measurement
                - modelName: Name of prediction model
                - modelId: Model identifier
                - adConclusion: Applicability domain conclusion
                - hasQmrf: Whether QMRF documentation exists
                - And more fields...

        Example:
            >>> props = ChemicalProperties()
            >>> predicted = props.get_predicted_properties_by_dtxsid("DTXSID7020182")
            >>> for prop in predicted:
            ...     print(f"{prop['propName']}: {prop['propValue']} {prop.get('propUnit', '')}")
        """
        endpoint = f"chemical/property/predicted/search/by-dtxsid/{dtxsid}"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_predicted_property_names(self, use_cache: Optional[bool] = None) -> List[Dict[str, str]]:
        """
        Get list of all available predicted property names.

        Returns a list of all property names that have predicted (QSAR) values
        in the database. Useful for discovering what properties can be queried.

        Returns:
            List of dictionaries with 'propertyName' field

        Example:
            >>> props = ChemicalProperties()
            >>> prop_names = props.get_predicted_property_names()
            >>> print(f"Available properties: {len(prop_names)}")
            >>> for prop in prop_names[:10]:
            ...     print(f"  - {prop['propertyName']}")
        """
        endpoint = "chemical/property/predicted/name"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_experimental_properties_by_name_and_range(
        self, 
        property_name: str, 
        min_value: float, 
        max_value: float
    , use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get chemicals with experimental property values within a specified range.

        Search for chemicals where a specific experimental (measured) property
        falls within the given range.

        Args:
            property_name: Property name (e.g., "Boiling Point", "Melting Point")
            min_value: Minimum value of the range (inclusive)
            max_value: Maximum value of the range (inclusive)

        Returns:
            List of dictionaries containing experimental property data with fields:
                - id: Property record ID
                - dtxsid: DSSTox Substance Identifier
                - dtxcid: DSSTox Compound Identifier
                - smiles: SMILES notation
                - propName: Property name
                - propValue: Measured value
                - propUnit: Unit of measurement
                - propValueOriginal: Original reported value
                - sourceName: Data source name
                - lsCitation: Literature citation
                - briefCitation: Brief citation
                - expDetailsPh: pH conditions
                - expDetailsTemperatureC: Temperature in Celsius
                - expDetailsPressureMmhg: Pressure in mmHg
                - publicSourceUrl: URL to public source
                - And more fields...

        Example:
            >>> props = ChemicalProperties()
            >>> # Find chemicals with boiling point between 100-200°C
            >>> results = props.get_experimental_properties_by_name_and_range(
            ...     "Boiling Point", 100.0, 200.0
            ... )
            >>> for chem in results[:5]:
            ...     print(f"{chem['dtxsid']}: {chem['propValue']} {chem['propUnit']}")
        """
        endpoint = f"chemical/property/experimental/search/by-range/{property_name}/{min_value}/{max_value}"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_experimental_properties_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get all experimental (measured) properties for a chemical by DTXSID.

        Returns all available experimental property measurements from various
        data sources for the specified chemical.

        Args:
            dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

        Returns:
            List of dictionaries containing experimental property data. Each entry includes:
                - dtxsid: DSSTox Substance Identifier
                - propName: Property name
                - propValue: Measured value
                - propUnit: Unit of measurement
                - sourceName: Data source
                - lsCitation: Literature citation
                - expDetailsTemperatureC: Temperature conditions
                - expDetailsPh: pH conditions
                - publicSourceUrl: URL to data source
                - And more fields...

        Example:
            >>> props = ChemicalProperties()
            >>> exp_props = props.get_experimental_properties_by_dtxsid("DTXSID7020182")
            >>> for prop in exp_props:
            ...     print(f"{prop['propName']}: {prop['propValue']} {prop.get('propUnit', '')}")
            ...     print(f"  Source: {prop.get('sourceName', 'N/A')}")
        """
        endpoint = f"chemical/property/experimental/search/by-dtxsid/{dtxsid}"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_all_experimental_property_names(self, use_cache: Optional[bool] = None) -> List[Dict[str, str]]:
        """
        Get list of all available experimental property names.

        Returns a list of all property names that have experimental (measured)
        values in the database. Useful for discovering what properties can be queried.

        Returns:
            List of dictionaries with 'propertyName' field

        Example:
            >>> props = ChemicalProperties()
            >>> exp_names = props.get_all_experimental_property_names()
            >>> print(f"Available experimental properties: {len(exp_names)}")
            >>> for prop in exp_names[:10]:
            ...     print(f"  - {prop['propertyName']}")
        """
        endpoint = "chemical/property/experimental/name"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_fate_summary_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get environmental fate and transport property summary by DTXSID.

        Returns a summary of predicted and experimental environmental fate
        properties including ranges, medians, and averages.

        Args:
            dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

        Returns:
            List of dictionaries containing fate property summaries with fields:
                - propName: Property name
                - unit: Unit of measurement
                - predictedRange: Range of predicted values
                - predictedMedian: Median predicted value
                - predictedAverage: Average predicted value
                - experimentalRange: Range of experimental values
                - experimentalMedian: Median experimental value
                - experimentalAverage: Average experimental value

        Example:
            >>> props = ChemicalProperties()
            >>> fate = props.get_fate_summary_by_dtxsid("DTXSID7020182")
            >>> for prop in fate:
            ...     print(f"{prop['propName']}: {prop.get('predictedMedian', 'N/A')} {prop.get('unit', '')}")
        """
        endpoint = f"chemical/fate/summary/search/by-dtxsid/{dtxsid}"
        return self._make_cached_request(endpoint, use_cache=use_cache)

    def get_fate_summary_by_dtxsid_and_property(
        self, 
        dtxsid: str, 
        property_name: str
    , use_cache: Optional[bool] = None) -> Dict[str, Any]:
        """
        Get environmental fate property summary for a specific property and chemical.

        Args:
            dtxsid: DSSTox Substance Identifier
            property_name: Name of the fate/transport property

        Returns:
            Dictionary containing summary for the specified fate property with fields:
                - propName: Property name
                - unit: Unit of measurement
                - predictedRange: Range of predicted values
                - predictedMedian: Median predicted value
                - predictedAverage: Average predicted value
                - experimentalRange: Range of experimental values
                - experimentalMedian: Median experimental value
                - experimentalAverage: Average experimental value

        Example:
            >>> props = ChemicalProperties()
            >>> koc = props.get_fate_summary_by_dtxsid_and_property(
            ...     "DTXSID7020182", 
            ...     "Koc"
            ... )
            >>> print(f"Koc: {koc.get('predictedMedian')} {koc.get('unit')}")
        """
        endpoint = "chemical/fate/summary/search/"
        params = {
            "dtxsid": dtxsid,
            "propName": property_name
        }
        return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

    def get_predicted_properties_by_dtxsid_batch(
        self, 
        dtxsids: List[str]
    , use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get predicted properties for multiple chemicals in a single request.

        Batch retrieval of predicted (QSAR) properties for up to 1000 chemicals.
        More efficient than making individual requests.

        Args:
            dtxsids: List of DSSTox Substance Identifiers (max 1000)

        Returns:
            List of dictionaries containing predicted property data for all
            requested chemicals. Each entry includes the same fields as
            get_predicted_properties_by_dtxsid().

        Raises:
            ValueError: If more than 1000 DTXSIDs are provided

        Example:
            >>> props = ChemicalProperties()
            >>> dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"]
            >>> batch_props = props.get_predicted_properties_by_dtxsid_batch(dtxsids)
            >>> 
            >>> # Group by chemical
            >>> by_chemical = {}
            >>> for prop in batch_props:
            ...     dtxsid = prop['dtxsid']
            ...     if dtxsid not in by_chemical:
            ...         by_chemical[dtxsid] = []
            ...     by_chemical[dtxsid].append(prop)
            >>> 
            >>> for dtxsid, properties in by_chemical.items():
            ...     print(f"{dtxsid}: {len(properties)} properties")
        """
        if len(dtxsids) > 1000:
            raise ValueError(f"Maximum 1000 DTXSIDs allowed, got {len(dtxsids)}")

        endpoint = "chemical/property/predicted/search/by-dtxsid/"
        return self._make_cached_request(endpoint, json=dtxsids, method='POST', use_cache=use_cache)

    def get_experimental_properties_by_dtxsid_batch(
        self, 
        dtxsids: List[str]
    , use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get experimental properties for multiple chemicals in a single request.

        Batch retrieval of experimental (measured) properties for up to 1000 chemicals.
        More efficient than making individual requests.

        Args:
            dtxsids: List of DSSTox Substance Identifiers (max 1000)

        Returns:
            List of dictionaries containing experimental property data for all
            requested chemicals. Each entry includes the same fields as
            get_experimental_properties_by_dtxsid().

        Raises:
            ValueError: If more than 1000 DTXSIDs are provided

        Example:
            >>> props = ChemicalProperties()
            >>> dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"]
            >>> batch_props = props.get_experimental_properties_by_dtxsid_batch(dtxsids)
            >>> 
            >>> # Group by chemical
            >>> by_chemical = {}
            >>> for prop in batch_props:
            ...     dtxsid = prop['dtxsid']
            ...     if dtxsid not in by_chemical:
            ...         by_chemical[dtxsid] = []
            ...     by_chemical[dtxsid].append(prop)
            >>> 
            >>> for dtxsid, properties in by_chemical.items():
            ...     print(f"{dtxsid}: {len(properties)} experimental properties")
        """
        if len(dtxsids) > 1000:
            raise ValueError(f"Maximum 1000 DTXSIDs allowed, got {len(dtxsids)}")

        endpoint = "chemical/property/experimental/search/by-dtxsid/"
        return self._make_cached_request(endpoint, json=dtxsids, method='POST', use_cache=use_cache)

    def get_fate_by_dtxsid_batch(
        self, 
        dtxsids: List[str]
    , use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
        """
        Get environmental fate properties for multiple chemicals in a single request.

        Batch retrieval of environmental fate and transport properties for
        up to 1000 chemicals. More efficient than making individual requests.

        Args:
            dtxsids: List of DSSTox Substance Identifiers (max 1000)

        Returns:
            List of dictionaries containing fate property data for all
            requested chemicals. Each entry includes similar fields as
            experimental properties (propName, propValue, propUnit, etc.)

        Raises:
            ValueError: If more than 1000 DTXSIDs are provided

        Example:
            >>> props = ChemicalProperties()
            >>> dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"]
            >>> fate_props = props.get_fate_by_dtxsid_batch(dtxsids)
            >>> 
            >>> # Group by chemical
            >>> by_chemical = {}
            >>> for prop in fate_props:
            ...     dtxsid = prop['dtxsid']
            ...     if dtxsid not in by_chemical:
            ...         by_chemical[dtxsid] = []
            ...     by_chemical[dtxsid].append(prop)
            >>> 
            >>> for dtxsid, properties in by_chemical.items():
            ...     print(f"{dtxsid}: {len(properties)} fate properties")
        """
        if len(dtxsids) > 1000:
            raise ValueError(f"Maximum 1000 DTXSIDs allowed, got {len(dtxsids)}")

        endpoint = "chemical/fate/search/by-dtxsid/"
        return self._make_cached_request(endpoint, json=dtxsids, method='POST', use_cache=use_cache)

`init(api_key=None, base_url='https://comptox.epa.gov/ctx-api', time_delay_between_calls=0.0, **kwargs)` ¶

Initialize the ChemicalProperties client.

Source code in src/pycomptox/chemical/property.py

def __init__(
    self,
    api_key: Optional[str] = None,
    base_url: str = "https://comptox.epa.gov/ctx-api",
    time_delay_between_calls: float = 0.0,
    **kwargs
):
    """Initialize the ChemicalProperties client."""
    super().__init__(
        api_key=api_key,
        base_url=base_url,
        time_delay_between_calls=time_delay_between_calls,
        **kwargs
    )

`get_all_experimental_property_names(use_cache=None)` ¶

Get list of all available experimental property names.

Returns a list of all property names that have experimental (measured) values in the database. Useful for discovering what properties can be queried.

Returns:

Type	Description
`List[Dict[str, str]]`	List of dictionaries with 'propertyName' field

Example

props = ChemicalProperties() exp_names = props.get_all_experimental_property_names() print(f"Available experimental properties: {len(exp_names)}") for prop in exp_names[:10]: ... print(f" - {prop['propertyName']}")

Source code in src/pycomptox/chemical/property.py

def get_all_experimental_property_names(self, use_cache: Optional[bool] = None) -> List[Dict[str, str]]:
    """
    Get list of all available experimental property names.

    Returns a list of all property names that have experimental (measured)
    values in the database. Useful for discovering what properties can be queried.

    Returns:
        List of dictionaries with 'propertyName' field

    Example:
        >>> props = ChemicalProperties()
        >>> exp_names = props.get_all_experimental_property_names()
        >>> print(f"Available experimental properties: {len(exp_names)}")
        >>> for prop in exp_names[:10]:
        ...     print(f"  - {prop['propertyName']}")
    """
    endpoint = "chemical/property/experimental/name"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_experimental_properties_by_dtxsid(dtxsid, use_cache=None)` ¶

Get all experimental (measured) properties for a chemical by DTXSID.

Returns all available experimental property measurements from various data sources for the specified chemical.

Parameters:

Name	Type	Description	Default
`dtxsid`	`str`	DSSTox Substance Identifier (e.g., "DTXSID7020182")	required

Returns:

Type Description

List[Dict[str, Any]]

List of dictionaries containing experimental property data. Each entry includes: - dtxsid: DSSTox Substance Identifier - propName: Property name - propValue: Measured value - propUnit: Unit of measurement - sourceName: Data source - lsCitation: Literature citation - expDetailsTemperatureC: Temperature conditions - expDetailsPh: pH conditions - publicSourceUrl: URL to data source - And more fields...

Example

props = ChemicalProperties() exp_props = props.get_experimental_properties_by_dtxsid("DTXSID7020182") for prop in exp_props: ... print(f"{prop['propName']}: {prop['propValue']} {prop.get('propUnit', '')}") ... print(f" Source: {prop.get('sourceName', 'N/A')}")

Source code in src/pycomptox/chemical/property.py

def get_experimental_properties_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get all experimental (measured) properties for a chemical by DTXSID.

    Returns all available experimental property measurements from various
    data sources for the specified chemical.

    Args:
        dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

    Returns:
        List of dictionaries containing experimental property data. Each entry includes:
            - dtxsid: DSSTox Substance Identifier
            - propName: Property name
            - propValue: Measured value
            - propUnit: Unit of measurement
            - sourceName: Data source
            - lsCitation: Literature citation
            - expDetailsTemperatureC: Temperature conditions
            - expDetailsPh: pH conditions
            - publicSourceUrl: URL to data source
            - And more fields...

    Example:
        >>> props = ChemicalProperties()
        >>> exp_props = props.get_experimental_properties_by_dtxsid("DTXSID7020182")
        >>> for prop in exp_props:
        ...     print(f"{prop['propName']}: {prop['propValue']} {prop.get('propUnit', '')}")
        ...     print(f"  Source: {prop.get('sourceName', 'N/A')}")
    """
    endpoint = f"chemical/property/experimental/search/by-dtxsid/{dtxsid}"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_experimental_properties_by_dtxsid_batch(dtxsids, use_cache=None)` ¶

Get experimental properties for multiple chemicals in a single request.

Batch retrieval of experimental (measured) properties for up to 1000 chemicals. More efficient than making individual requests.

Parameters:

Name	Type	Description	Default
`dtxsids`	`List[str]`	List of DSSTox Substance Identifiers (max 1000)	required

Returns:

Type	Description
`List[Dict[str, Any]]`	List of dictionaries containing experimental property data for all
`List[Dict[str, Any]]`	requested chemicals. Each entry includes the same fields as
`List[Dict[str, Any]]`	get_experimental_properties_by_dtxsid().

Raises:

Type	Description
`ValueError`	If more than 1000 DTXSIDs are provided

Example

props = ChemicalProperties() dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"] batch_props = props.get_experimental_properties_by_dtxsid_batch(dtxsids)

Group by chemical¶

by_chemical = {} for prop in batch_props: ... dtxsid = prop['dtxsid'] ... if dtxsid not in by_chemical: ... by_chemical[dtxsid] = [] ... by_chemical[dtxsid].append(prop)

for dtxsid, properties in by_chemical.items(): ... print(f"{dtxsid}: {len(properties)} experimental properties")

Source code in src/pycomptox/chemical/property.py

def get_experimental_properties_by_dtxsid_batch(
    self, 
    dtxsids: List[str]
, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get experimental properties for multiple chemicals in a single request.

    Batch retrieval of experimental (measured) properties for up to 1000 chemicals.
    More efficient than making individual requests.

    Args:
        dtxsids: List of DSSTox Substance Identifiers (max 1000)

    Returns:
        List of dictionaries containing experimental property data for all
        requested chemicals. Each entry includes the same fields as
        get_experimental_properties_by_dtxsid().

    Raises:
        ValueError: If more than 1000 DTXSIDs are provided

    Example:
        >>> props = ChemicalProperties()
        >>> dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"]
        >>> batch_props = props.get_experimental_properties_by_dtxsid_batch(dtxsids)
        >>> 
        >>> # Group by chemical
        >>> by_chemical = {}
        >>> for prop in batch_props:
        ...     dtxsid = prop['dtxsid']
        ...     if dtxsid not in by_chemical:
        ...         by_chemical[dtxsid] = []
        ...     by_chemical[dtxsid].append(prop)
        >>> 
        >>> for dtxsid, properties in by_chemical.items():
        ...     print(f"{dtxsid}: {len(properties)} experimental properties")
    """
    if len(dtxsids) > 1000:
        raise ValueError(f"Maximum 1000 DTXSIDs allowed, got {len(dtxsids)}")

    endpoint = "chemical/property/experimental/search/by-dtxsid/"
    return self._make_cached_request(endpoint, json=dtxsids, method='POST', use_cache=use_cache)

`get_experimental_properties_by_name_and_range(property_name, min_value, max_value, use_cache=None)` ¶

Get chemicals with experimental property values within a specified range.

Search for chemicals where a specific experimental (measured) property falls within the given range.

Parameters:

Name	Type	Description	Default
`property_name`	`str`	Property name (e.g., "Boiling Point", "Melting Point")	required
`min_value`	`float`	Minimum value of the range (inclusive)	required
`max_value`	`float`	Maximum value of the range (inclusive)	required

Returns:

Type Description

List[Dict[str, Any]]

List of dictionaries containing experimental property data with fields: - id: Property record ID - dtxsid: DSSTox Substance Identifier - dtxcid: DSSTox Compound Identifier - smiles: SMILES notation - propName: Property name - propValue: Measured value - propUnit: Unit of measurement - propValueOriginal: Original reported value - sourceName: Data source name - lsCitation: Literature citation - briefCitation: Brief citation - expDetailsPh: pH conditions - expDetailsTemperatureC: Temperature in Celsius - expDetailsPressureMmhg: Pressure in mmHg - publicSourceUrl: URL to public source - And more fields...

Example

props = ChemicalProperties()

Find chemicals with boiling point between 100-200°C¶

results = props.get_experimental_properties_by_name_and_range( ... "Boiling Point", 100.0, 200.0 ... ) for chem in results[:5]: ... print(f"{chem['dtxsid']}: {chem['propValue']} {chem['propUnit']}")

Source code in src/pycomptox/chemical/property.py

def get_experimental_properties_by_name_and_range(
    self, 
    property_name: str, 
    min_value: float, 
    max_value: float
, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get chemicals with experimental property values within a specified range.

    Search for chemicals where a specific experimental (measured) property
    falls within the given range.

    Args:
        property_name: Property name (e.g., "Boiling Point", "Melting Point")
        min_value: Minimum value of the range (inclusive)
        max_value: Maximum value of the range (inclusive)

    Returns:
        List of dictionaries containing experimental property data with fields:
            - id: Property record ID
            - dtxsid: DSSTox Substance Identifier
            - dtxcid: DSSTox Compound Identifier
            - smiles: SMILES notation
            - propName: Property name
            - propValue: Measured value
            - propUnit: Unit of measurement
            - propValueOriginal: Original reported value
            - sourceName: Data source name
            - lsCitation: Literature citation
            - briefCitation: Brief citation
            - expDetailsPh: pH conditions
            - expDetailsTemperatureC: Temperature in Celsius
            - expDetailsPressureMmhg: Pressure in mmHg
            - publicSourceUrl: URL to public source
            - And more fields...

    Example:
        >>> props = ChemicalProperties()
        >>> # Find chemicals with boiling point between 100-200°C
        >>> results = props.get_experimental_properties_by_name_and_range(
        ...     "Boiling Point", 100.0, 200.0
        ... )
        >>> for chem in results[:5]:
        ...     print(f"{chem['dtxsid']}: {chem['propValue']} {chem['propUnit']}")
    """
    endpoint = f"chemical/property/experimental/search/by-range/{property_name}/{min_value}/{max_value}"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_fate_by_dtxsid_batch(dtxsids, use_cache=None)` ¶

Get environmental fate properties for multiple chemicals in a single request.

Batch retrieval of environmental fate and transport properties for up to 1000 chemicals. More efficient than making individual requests.

Parameters:

Name	Type	Description	Default
`dtxsids`	`List[str]`	List of DSSTox Substance Identifiers (max 1000)	required

Returns:

Type	Description
`List[Dict[str, Any]]`	List of dictionaries containing fate property data for all
`List[Dict[str, Any]]`	requested chemicals. Each entry includes similar fields as
`List[Dict[str, Any]]`	experimental properties (propName, propValue, propUnit, etc.)

Raises:

Type	Description
`ValueError`	If more than 1000 DTXSIDs are provided

Example

props = ChemicalProperties() dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"] fate_props = props.get_fate_by_dtxsid_batch(dtxsids)

Group by chemical¶

by_chemical = {} for prop in fate_props: ... dtxsid = prop['dtxsid'] ... if dtxsid not in by_chemical: ... by_chemical[dtxsid] = [] ... by_chemical[dtxsid].append(prop)

for dtxsid, properties in by_chemical.items(): ... print(f"{dtxsid}: {len(properties)} fate properties")

Source code in src/pycomptox/chemical/property.py

def get_fate_by_dtxsid_batch(
    self, 
    dtxsids: List[str]
, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get environmental fate properties for multiple chemicals in a single request.

    Batch retrieval of environmental fate and transport properties for
    up to 1000 chemicals. More efficient than making individual requests.

    Args:
        dtxsids: List of DSSTox Substance Identifiers (max 1000)

    Returns:
        List of dictionaries containing fate property data for all
        requested chemicals. Each entry includes similar fields as
        experimental properties (propName, propValue, propUnit, etc.)

    Raises:
        ValueError: If more than 1000 DTXSIDs are provided

    Example:
        >>> props = ChemicalProperties()
        >>> dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"]
        >>> fate_props = props.get_fate_by_dtxsid_batch(dtxsids)
        >>> 
        >>> # Group by chemical
        >>> by_chemical = {}
        >>> for prop in fate_props:
        ...     dtxsid = prop['dtxsid']
        ...     if dtxsid not in by_chemical:
        ...         by_chemical[dtxsid] = []
        ...     by_chemical[dtxsid].append(prop)
        >>> 
        >>> for dtxsid, properties in by_chemical.items():
        ...     print(f"{dtxsid}: {len(properties)} fate properties")
    """
    if len(dtxsids) > 1000:
        raise ValueError(f"Maximum 1000 DTXSIDs allowed, got {len(dtxsids)}")

    endpoint = "chemical/fate/search/by-dtxsid/"
    return self._make_cached_request(endpoint, json=dtxsids, method='POST', use_cache=use_cache)

`get_fate_summary_by_dtxsid(dtxsid, use_cache=None)` ¶

Get environmental fate and transport property summary by DTXSID.

Returns a summary of predicted and experimental environmental fate properties including ranges, medians, and averages.

Parameters:

Name	Type	Description	Default
`dtxsid`	`str`	DSSTox Substance Identifier (e.g., "DTXSID7020182")	required

Returns:

Type Description

List[Dict[str, Any]]

List of dictionaries containing fate property summaries with fields: - propName: Property name - unit: Unit of measurement - predictedRange: Range of predicted values - predictedMedian: Median predicted value - predictedAverage: Average predicted value - experimentalRange: Range of experimental values - experimentalMedian: Median experimental value - experimentalAverage: Average experimental value

Example

props = ChemicalProperties() fate = props.get_fate_summary_by_dtxsid("DTXSID7020182") for prop in fate: ... print(f"{prop['propName']}: {prop.get('predictedMedian', 'N/A')} {prop.get('unit', '')}")

Source code in src/pycomptox/chemical/property.py

def get_fate_summary_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get environmental fate and transport property summary by DTXSID.

    Returns a summary of predicted and experimental environmental fate
    properties including ranges, medians, and averages.

    Args:
        dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

    Returns:
        List of dictionaries containing fate property summaries with fields:
            - propName: Property name
            - unit: Unit of measurement
            - predictedRange: Range of predicted values
            - predictedMedian: Median predicted value
            - predictedAverage: Average predicted value
            - experimentalRange: Range of experimental values
            - experimentalMedian: Median experimental value
            - experimentalAverage: Average experimental value

    Example:
        >>> props = ChemicalProperties()
        >>> fate = props.get_fate_summary_by_dtxsid("DTXSID7020182")
        >>> for prop in fate:
        ...     print(f"{prop['propName']}: {prop.get('predictedMedian', 'N/A')} {prop.get('unit', '')}")
    """
    endpoint = f"chemical/fate/summary/search/by-dtxsid/{dtxsid}"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_fate_summary_by_dtxsid_and_property(dtxsid, property_name, use_cache=None)` ¶

Get environmental fate property summary for a specific property and chemical.

Parameters:

Name	Type	Description	Default
`dtxsid`	`str`	DSSTox Substance Identifier	required
`property_name`	`str`	Name of the fate/transport property	required

Returns:

Type Description

Dict[str, Any]

Dictionary containing summary for the specified fate property with fields: - propName: Property name - unit: Unit of measurement - predictedRange: Range of predicted values - predictedMedian: Median predicted value - predictedAverage: Average predicted value - experimentalRange: Range of experimental values - experimentalMedian: Median experimental value - experimentalAverage: Average experimental value

Example

props = ChemicalProperties() koc = props.get_fate_summary_by_dtxsid_and_property( ... "DTXSID7020182", ... "Koc" ... ) print(f"Koc: {koc.get('predictedMedian')} {koc.get('unit')}")

Source code in src/pycomptox/chemical/property.py

def get_fate_summary_by_dtxsid_and_property(
    self, 
    dtxsid: str, 
    property_name: str
, use_cache: Optional[bool] = None) -> Dict[str, Any]:
    """
    Get environmental fate property summary for a specific property and chemical.

    Args:
        dtxsid: DSSTox Substance Identifier
        property_name: Name of the fate/transport property

    Returns:
        Dictionary containing summary for the specified fate property with fields:
            - propName: Property name
            - unit: Unit of measurement
            - predictedRange: Range of predicted values
            - predictedMedian: Median predicted value
            - predictedAverage: Average predicted value
            - experimentalRange: Range of experimental values
            - experimentalMedian: Median experimental value
            - experimentalAverage: Average experimental value

    Example:
        >>> props = ChemicalProperties()
        >>> koc = props.get_fate_summary_by_dtxsid_and_property(
        ...     "DTXSID7020182", 
        ...     "Koc"
        ... )
        >>> print(f"Koc: {koc.get('predictedMedian')} {koc.get('unit')}")
    """
    endpoint = "chemical/fate/summary/search/"
    params = {
        "dtxsid": dtxsid,
        "propName": property_name
    }
    return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

`get_predicted_properties_by_dtxsid(dtxsid, use_cache=None)` ¶

Get all predicted (QSAR) properties for a chemical by DTXSID.

Returns all available predicted property values from various QSAR models for the specified chemical.

Parameters:

Name	Type	Description	Default
`dtxsid`	`str`	DSSTox Substance Identifier (e.g., "DTXSID7020182")	required

Returns:

Type Description

List[Dict[str, Any]]

List of dictionaries containing predicted property data. Each entry includes: - dtxsid: DSSTox Substance Identifier - dtxcid: DSSTox Compound Identifier - propName: Property name - propValue: Predicted value - propUnit: Unit of measurement - modelName: Name of prediction model - modelId: Model identifier - adConclusion: Applicability domain conclusion - hasQmrf: Whether QMRF documentation exists - And more fields...

Example

props = ChemicalProperties() predicted = props.get_predicted_properties_by_dtxsid("DTXSID7020182") for prop in predicted: ... print(f"{prop['propName']}: {prop['propValue']} {prop.get('propUnit', '')}")

Source code in src/pycomptox/chemical/property.py

def get_predicted_properties_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get all predicted (QSAR) properties for a chemical by DTXSID.

    Returns all available predicted property values from various QSAR models
    for the specified chemical.

    Args:
        dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

    Returns:
        List of dictionaries containing predicted property data. Each entry includes:
            - dtxsid: DSSTox Substance Identifier
            - dtxcid: DSSTox Compound Identifier
            - propName: Property name
            - propValue: Predicted value
            - propUnit: Unit of measurement
            - modelName: Name of prediction model
            - modelId: Model identifier
            - adConclusion: Applicability domain conclusion
            - hasQmrf: Whether QMRF documentation exists
            - And more fields...

    Example:
        >>> props = ChemicalProperties()
        >>> predicted = props.get_predicted_properties_by_dtxsid("DTXSID7020182")
        >>> for prop in predicted:
        ...     print(f"{prop['propName']}: {prop['propValue']} {prop.get('propUnit', '')}")
    """
    endpoint = f"chemical/property/predicted/search/by-dtxsid/{dtxsid}"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_predicted_properties_by_dtxsid_batch(dtxsids, use_cache=None)` ¶

Get predicted properties for multiple chemicals in a single request.

Batch retrieval of predicted (QSAR) properties for up to 1000 chemicals. More efficient than making individual requests.

Parameters:

Name	Type	Description	Default
`dtxsids`	`List[str]`	List of DSSTox Substance Identifiers (max 1000)	required

Returns:

Type	Description
`List[Dict[str, Any]]`	List of dictionaries containing predicted property data for all
`List[Dict[str, Any]]`	requested chemicals. Each entry includes the same fields as
`List[Dict[str, Any]]`	get_predicted_properties_by_dtxsid().

Raises:

Type	Description
`ValueError`	If more than 1000 DTXSIDs are provided

Example

props = ChemicalProperties() dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"] batch_props = props.get_predicted_properties_by_dtxsid_batch(dtxsids)

Group by chemical¶

by_chemical = {} for prop in batch_props: ... dtxsid = prop['dtxsid'] ... if dtxsid not in by_chemical: ... by_chemical[dtxsid] = [] ... by_chemical[dtxsid].append(prop)

for dtxsid, properties in by_chemical.items(): ... print(f"{dtxsid}: {len(properties)} properties")

Source code in src/pycomptox/chemical/property.py

def get_predicted_properties_by_dtxsid_batch(
    self, 
    dtxsids: List[str]
, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get predicted properties for multiple chemicals in a single request.

    Batch retrieval of predicted (QSAR) properties for up to 1000 chemicals.
    More efficient than making individual requests.

    Args:
        dtxsids: List of DSSTox Substance Identifiers (max 1000)

    Returns:
        List of dictionaries containing predicted property data for all
        requested chemicals. Each entry includes the same fields as
        get_predicted_properties_by_dtxsid().

    Raises:
        ValueError: If more than 1000 DTXSIDs are provided

    Example:
        >>> props = ChemicalProperties()
        >>> dtxsids = ["DTXSID7020182", "DTXSID0020232", "DTXSID5020108"]
        >>> batch_props = props.get_predicted_properties_by_dtxsid_batch(dtxsids)
        >>> 
        >>> # Group by chemical
        >>> by_chemical = {}
        >>> for prop in batch_props:
        ...     dtxsid = prop['dtxsid']
        ...     if dtxsid not in by_chemical:
        ...         by_chemical[dtxsid] = []
        ...     by_chemical[dtxsid].append(prop)
        >>> 
        >>> for dtxsid, properties in by_chemical.items():
        ...     print(f"{dtxsid}: {len(properties)} properties")
    """
    if len(dtxsids) > 1000:
        raise ValueError(f"Maximum 1000 DTXSIDs allowed, got {len(dtxsids)}")

    endpoint = "chemical/property/predicted/search/by-dtxsid/"
    return self._make_cached_request(endpoint, json=dtxsids, method='POST', use_cache=use_cache)

`get_predicted_property_by_name_and_range(property_name, min_value, max_value, use_cache=None)` ¶

Get chemicals with predicted property values within a specified range.

Search for chemicals where a specific predicted property falls within the given range. Useful for finding chemicals with desired characteristics.

Parameters:

Name	Type	Description	Default
`property_name`	`str`	Property identifier/name	required
`min_value`	`float`	Minimum value of the range (inclusive)	required
`max_value`	`float`	Maximum value of the range (inclusive)	required

Returns:

Type Description

List[Dict[str, Any]]

List of dictionaries containing predicted property data with fields: - id: Property record ID - dtxsid: DSSTox Substance Identifier - dtxcid: DSSTox Compound Identifier - smiles: SMILES notation - canonQsarSmiles: Canonical QSAR-ready SMILES - propName: Property name - propCategory: Property category - propDescription: Property description - modelName: Prediction model name - modelId: Model identifier - propValue: Predicted value - propUnit: Unit of measurement - propValueString: Value as string - adMethod: Applicability domain method - adConclusion: AD conclusion - hasQmrf: Has QMRF documentation - And more fields...

Example

props = ChemicalProperties()

Find chemicals with log P between 2 and 4¶

results = props.get_predicted_property_by_name_and_range( ... "Log P", 2.0, 4.0 ... ) for chem in results[:5]: ... print(f"{chem['dtxsid']}: {chem['propValue']}")

Source code in src/pycomptox/chemical/property.py

def get_predicted_property_by_name_and_range(
    self, 
    property_name: str, 
    min_value: float, 
    max_value: float
, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get chemicals with predicted property values within a specified range.

    Search for chemicals where a specific predicted property falls within
    the given range. Useful for finding chemicals with desired characteristics.

    Args:
        property_name: Property identifier/name
        min_value: Minimum value of the range (inclusive)
        max_value: Maximum value of the range (inclusive)

    Returns:
        List of dictionaries containing predicted property data with fields:
            - id: Property record ID
            - dtxsid: DSSTox Substance Identifier
            - dtxcid: DSSTox Compound Identifier
            - smiles: SMILES notation
            - canonQsarSmiles: Canonical QSAR-ready SMILES
            - propName: Property name
            - propCategory: Property category
            - propDescription: Property description
            - modelName: Prediction model name
            - modelId: Model identifier
            - propValue: Predicted value
            - propUnit: Unit of measurement
            - propValueString: Value as string
            - adMethod: Applicability domain method
            - adConclusion: AD conclusion
            - hasQmrf: Has QMRF documentation
            - And more fields...

    Example:
        >>> props = ChemicalProperties()
        >>> # Find chemicals with log P between 2 and 4
        >>> results = props.get_predicted_property_by_name_and_range(
        ...     "Log P", 2.0, 4.0
        ... )
        >>> for chem in results[:5]:
        ...     print(f"{chem['dtxsid']}: {chem['propValue']}")
    """
    endpoint = f"chemical/property/predicted/search/by-range/{property_name}/{min_value}/{max_value}"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_predicted_property_names(use_cache=None)` ¶

Get list of all available predicted property names.

Returns a list of all property names that have predicted (QSAR) values in the database. Useful for discovering what properties can be queried.

Returns:

Type	Description
`List[Dict[str, str]]`	List of dictionaries with 'propertyName' field

Example

props = ChemicalProperties() prop_names = props.get_predicted_property_names() print(f"Available properties: {len(prop_names)}") for prop in prop_names[:10]: ... print(f" - {prop['propertyName']}")

Source code in src/pycomptox/chemical/property.py

def get_predicted_property_names(self, use_cache: Optional[bool] = None) -> List[Dict[str, str]]:
    """
    Get list of all available predicted property names.

    Returns a list of all property names that have predicted (QSAR) values
    in the database. Useful for discovering what properties can be queried.

    Returns:
        List of dictionaries with 'propertyName' field

    Example:
        >>> props = ChemicalProperties()
        >>> prop_names = props.get_predicted_property_names()
        >>> print(f"Available properties: {len(prop_names)}")
        >>> for prop in prop_names[:10]:
        ...     print(f"  - {prop['propertyName']}")
    """
    endpoint = "chemical/property/predicted/name"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_property_summary_by_dtxsid(dtxsid, use_cache=None)` ¶

Get physicochemical property summary by DTXSID.

Returns a summary of predicted and experimental property values including ranges, medians, and averages for various physicochemical properties.

Parameters:

Name	Type	Description	Default
`dtxsid`	`str`	DSSTox Substance Identifier (e.g., "DTXSID7020182")	required

Returns:

Type	Description
`List[Dict[str, Any]]`	List of dictionaries containing property summaries with fields: - propName: Property name - unit: Unit of measurement - predictedRange: Range of predicted values - predictedMedian: Median predicted value - predictedAverage: Average predicted value - experimentalRange: Range of experimental values - experimentalMedian: Median experimental value - experimentalAverage: Average experimental value

Example

props = ChemicalProperties() summary = props.get_property_summary_by_dtxsid("DTXSID7020182") for prop in summary: ... print(f"{prop['propName']}: {prop.get('experimentalMedian', 'N/A')}")

Source code in src/pycomptox/chemical/property.py

def get_property_summary_by_dtxsid(self, dtxsid: str, use_cache: Optional[bool] = None) -> List[Dict[str, Any]]:
    """
    Get physicochemical property summary by DTXSID.

    Returns a summary of predicted and experimental property values including
    ranges, medians, and averages for various physicochemical properties.

    Args:
        dtxsid: DSSTox Substance Identifier (e.g., "DTXSID7020182")

    Returns:
        List of dictionaries containing property summaries with fields:
            - propName: Property name
            - unit: Unit of measurement
            - predictedRange: Range of predicted values
            - predictedMedian: Median predicted value
            - predictedAverage: Average predicted value
            - experimentalRange: Range of experimental values
            - experimentalMedian: Median experimental value
            - experimentalAverage: Average experimental value

    Example:
        >>> props = ChemicalProperties()
        >>> summary = props.get_property_summary_by_dtxsid("DTXSID7020182")
        >>> for prop in summary:
        ...     print(f"{prop['propName']}: {prop.get('experimentalMedian', 'N/A')}")
    """
    endpoint = f"chemical/property/summary/search/by-dtxsid/{dtxsid}"
    return self._make_cached_request(endpoint, use_cache=use_cache)

`get_summary_by_dtxsid_and_property(dtxsid, property_name, use_cache=None)` ¶

Get physicochemical property summary for a specific property and chemical.

Parameters:

Name	Type	Description	Default
`dtxsid`	`str`	DSSTox Substance Identifier	required
`property_name`	`str`	Name of the property (e.g., "Boiling Point", "Melting Point")	required

Returns:

Type Description

Dict[str, Any]

Dictionary containing summary for the specified property with fields: - propName: Property name - unit: Unit of measurement - predictedRange: Range of predicted values - predictedMedian: Median predicted value - predictedAverage: Average predicted value - experimentalRange: Range of experimental values - experimentalMedian: Median experimental value - experimentalAverage: Average experimental value

Example

props = ChemicalProperties() bp_summary = props.get_summary_by_dtxsid_and_property( ... "DTXSID7020182", ... "Boiling Point" ... ) print(f"Boiling Point: {bp_summary.get('experimentalMedian')} {bp_summary.get('unit')}")

Source code in src/pycomptox/chemical/property.py

def get_summary_by_dtxsid_and_property(
    self, 
    dtxsid: str, 
    property_name: str
, use_cache: Optional[bool] = None) -> Dict[str, Any]:
    """
    Get physicochemical property summary for a specific property and chemical.

    Args:
        dtxsid: DSSTox Substance Identifier
        property_name: Name of the property (e.g., "Boiling Point", "Melting Point")

    Returns:
        Dictionary containing summary for the specified property with fields:
            - propName: Property name
            - unit: Unit of measurement
            - predictedRange: Range of predicted values
            - predictedMedian: Median predicted value
            - predictedAverage: Average predicted value
            - experimentalRange: Range of experimental values
            - experimentalMedian: Median experimental value
            - experimentalAverage: Average experimental value

    Example:
        >>> props = ChemicalProperties()
        >>> bp_summary = props.get_summary_by_dtxsid_and_property(
        ...     "DTXSID7020182", 
        ...     "Boiling Point"
        ... )
        >>> print(f"Boiling Point: {bp_summary.get('experimentalMedian')} {bp_summary.get('unit')}")
    """
    endpoint = "chemical/property/summary/search/"
    params = {
        "dtxsid": dtxsid,
        "propName": property_name
    }
    return self._make_cached_request(endpoint, params=params, use_cache=use_cache)

Chemical Properties API Reference¶

pycomptox.chemical.property.ChemicalProperties ¶

Get property summary for Bisphenol A¶

Get experimental properties¶

__init__(api_key=None, base_url='https://comptox.epa.gov/ctx-api', time_delay_between_calls=0.0, **kwargs) ¶

get_all_experimental_property_names(use_cache=None) ¶

get_experimental_properties_by_dtxsid(dtxsid, use_cache=None) ¶

get_experimental_properties_by_dtxsid_batch(dtxsids, use_cache=None) ¶

Group by chemical¶

get_experimental_properties_by_name_and_range(property_name, min_value, max_value, use_cache=None) ¶

Find chemicals with boiling point between 100-200°C¶

get_fate_by_dtxsid_batch(dtxsids, use_cache=None) ¶

Group by chemical¶

get_fate_summary_by_dtxsid(dtxsid, use_cache=None) ¶

get_fate_summary_by_dtxsid_and_property(dtxsid, property_name, use_cache=None) ¶

get_predicted_properties_by_dtxsid(dtxsid, use_cache=None) ¶

get_predicted_properties_by_dtxsid_batch(dtxsids, use_cache=None) ¶

Group by chemical¶

get_predicted_property_by_name_and_range(property_name, min_value, max_value, use_cache=None) ¶

Find chemicals with log P between 2 and 4¶

get_predicted_property_names(use_cache=None) ¶

get_property_summary_by_dtxsid(dtxsid, use_cache=None) ¶

get_summary_by_dtxsid_and_property(dtxsid, property_name, use_cache=None) ¶

`pycomptox.chemical.property.ChemicalProperties` ¶

`init(api_key=None, base_url='https://comptox.epa.gov/ctx-api', time_delay_between_calls=0.0, **kwargs)` ¶

`get_all_experimental_property_names(use_cache=None)` ¶

`get_experimental_properties_by_dtxsid(dtxsid, use_cache=None)` ¶

`get_experimental_properties_by_dtxsid_batch(dtxsids, use_cache=None)` ¶

`get_experimental_properties_by_name_and_range(property_name, min_value, max_value, use_cache=None)` ¶

`get_fate_by_dtxsid_batch(dtxsids, use_cache=None)` ¶

`get_fate_summary_by_dtxsid(dtxsid, use_cache=None)` ¶

`get_fate_summary_by_dtxsid_and_property(dtxsid, property_name, use_cache=None)` ¶

`get_predicted_properties_by_dtxsid(dtxsid, use_cache=None)` ¶

`get_predicted_properties_by_dtxsid_batch(dtxsids, use_cache=None)` ¶

`get_predicted_property_by_name_and_range(property_name, min_value, max_value, use_cache=None)` ¶

`get_predicted_property_names(use_cache=None)` ¶

`get_property_summary_by_dtxsid(dtxsid, use_cache=None)` ¶

`get_summary_by_dtxsid_and_property(dtxsid, property_name, use_cache=None)` ¶