[Feature] Minimal IUCLID export (#338)

This is an initial implementation that creates a working minimal .i6z document.
It passes schema validation and can be imported into IUCLID.

Caveat:
IUCLID files target individual compounds.
Pathway is not actually covered by the format.

It can be added in either soil or water and soil OECD endpoints.
**I currently only implemented the soil endpoint for all data.**

This sort of works, and I can report all degradation products in a pathway (not a nice view, but we can report many transformation products and add a diagram attachment in the future).

Adding additional information is an absolute pain, as we need to explicitly map each type of information to the relevant OECD field.
I use the XSD scheme for validation, but unfortunately the IUCLID parser is not fully compliant and requires a specific order, etc.

The workflow is: finding the AI structure from the XSD scheme -> make the scheme validation pass -> upload to IUCLID to get obscure error messages -> guess what could be wrong -> repeat 💣

New specifications get released once per year, so we will have to update accordingly.
I believe that this should be a more expensive feature, as it requires significant effort to uphold.

Currently implemented for root compound only in SOIL:

- Soil Texture 2
- Soil Texture 1
- pH value
- Half-life per soil sample / scenario (mapped to disappearance; not sure about that).
- CEC
- Organic Matter (only Carbon)
- Moisture content
- Humidity

<img width="2123" alt="image.png" src="attachments/d29830e1-65ef-4136-8939-1825e0959c62">
<img width="2124" alt="image.png" src="attachments/ac9de2ac-bf68-4ba4-b40b-82f810a9de93">
<img width="2139" alt="image.png" src="attachments/5674c7e6-865e-420e-974a-6b825b331e6c">

Reviewed-on: enviPath/enviPy#338
Co-authored-by: Tobias O <tobias.olenyi@envipath.com>
Co-committed-by: Tobias O <tobias.olenyi@envipath.com>

epiuclid/tests/factories.py

@@ -0,0 +1,102 @@
+from __future__ import annotations
+
+from uuid import uuid4
+
+from epiuclid.serializers.pathway_mapper import (
+    HalfLifeEntry,
+    IUCLIDEndpointStudyRecordData,
+    IUCLIDReferenceSubstanceData,
+    IUCLIDSubstanceData,
+    IUCLIDTransformationProductEntry,
+    SoilPropertiesData,
+)
+
+
+def make_substance_data(**overrides) -> IUCLIDSubstanceData:
+    payload = {
+        "uuid": uuid4(),
+        "name": "Atrazine",
+        "reference_substance_uuid": uuid4(),
+    }
+    payload.update(overrides)
+    return IUCLIDSubstanceData(**payload)
+
+
+def make_reference_substance_data(**overrides) -> IUCLIDReferenceSubstanceData:
+    payload = {
+        "uuid": uuid4(),
+        "name": "Atrazine",
+        "smiles": "CCNc1nc(Cl)nc(NC(C)C)n1",
+        "cas_number": "1912-24-9",
+        "ec_number": "217-617-8",
+        "iupac_name": "6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine",
+        "molecular_formula": "C8H14ClN5",
+        "molecular_weight": 215.68,
+        "inchi": (
+            "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)11-8(13-7)"
+            "14-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)"
+        ),
+        "inchi_key": "MXWJVTOOROXGIU-UHFFFAOYSA-N",
+    }
+    payload.update(overrides)
+    return IUCLIDReferenceSubstanceData(**payload)
+
+
+def make_half_life_entry(**overrides) -> HalfLifeEntry:
+    payload = {
+        "model": "SFO",
+        "dt50_start": 12.5,
+        "dt50_end": 15.0,
+        "unit": "d",
+        "source": "Model prediction",
+        "soil_no_code": None,
+        "temperature": None,
+    }
+    payload.update(overrides)
+    return HalfLifeEntry(**payload)
+
+
+def make_transformation_entry(**overrides) -> IUCLIDTransformationProductEntry:
+    payload = {
+        "uuid": uuid4(),
+        "product_reference_uuid": uuid4(),
+        "parent_reference_uuids": [uuid4()],
+        "kinetic_formation_fraction": 0.42,
+    }
+    payload.update(overrides)
+    return IUCLIDTransformationProductEntry(**payload)
+
+
+def make_soil_properties_data(**overrides) -> SoilPropertiesData:
+    payload = {
+        "soil_no_code": None,
+        "clay": 20.0,
+        "silt": 30.0,
+        "sand": 50.0,
+        "org_carbon": 1.5,
+        "ph_lower": 6.0,
+        "ph_upper": 7.0,
+        "ph_method": "CaCl2",
+        "cec": 12.0,
+        "moisture_content": 40.0,
+        "soil_type": "LOAM",
+        "soil_classification": "USDA",
+    }
+    payload.update(overrides)
+    return SoilPropertiesData(**payload)
+
+
+def make_endpoint_study_record_data(**overrides) -> IUCLIDEndpointStudyRecordData:
+    payload = {
+        "uuid": uuid4(),
+        "substance_uuid": uuid4(),
+        "name": "Biodegradation study",
+        "half_lives": [],
+        "temperature": None,
+        "transformation_products": [],
+        "model_name_and_version": [],
+        "software_name_and_version": [],
+        "model_remarks": [],
+    }
+    payload.update(overrides)
+    return IUCLIDEndpointStudyRecordData(**payload)